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CHEBI:77701 - nitromethane

ChEBI IDCHEBI:77701
ChEBI Namenitromethane
Stars
DefinitionA primary nitroalkane that is methane in which one of the hydrogens is replace by a nitro group. A polar solvent (b.p. 101 °C), it is an important starting material in organic synthesis. It is also used as a fuel for rockets and radio-controlled models.
Last Modified9 January 2024
SubmitterGareth Owen
DownloadsMolfile
FormulaCH3NO2
Net Charge0
Average Mass61.040
Monoisotopic Mass61.01638
SMILESC[N+](=O)[O-]
InChIInChI=1S/CH3NO2/c1-2(3)4/h1H3
InChIKeyLYGJENNIWJXYER-UHFFFAOYSA-N
Wikipedia
Roles Classification
Chemical Roles:
NMR chemical shift reference compound  Any compound that produces a peak used as reference frequency in the δ chemical shift scale.
polar aprotic solvent  A solvent with a comparatively high relative permittivity (or dielectric constant), greater than ca. 15, and a sizable permanent dipole moment, that cannot donate suitably labile hydrogen atoms to form strong hydrogen bonds.
explosive  A substance capable of undergoing rapid and highly exothermic decomposition.
Biological Role:
EC 4.3.1.3 (histidine ammonia-lyase) inhibitor  An EC 4.3.1.* (ammonia-lyase) inhibitor that interferes with the action of histidine ammonia-lyase (EC 4.3.1.3).
Applications:
NMR chemical shift reference compound  Any compound that produces a peak used as reference frequency in the δ chemical shift scale.
polar aprotic solvent  A solvent with a comparatively high relative permittivity (or dielectric constant), greater than ca. 15, and a sizable permanent dipole moment, that cannot donate suitably labile hydrogen atoms to form strong hydrogen bonds.
ChEBI Ontology
Outgoing Relation(s)
nitromethane (CHEBI:77701) has role EC 4.3.1.3 (histidine ammonia-lyase) inhibitor (CHEBI:77703)
nitromethane (CHEBI:77701) has role explosive (CHEBI:63490)
nitromethane (CHEBI:77701) has role NMR chemical shift reference compound (CHEBI:228364)
nitromethane (CHEBI:77701) has role polar aprotic solvent (CHEBI:48358)
nitromethane (CHEBI:77701) is a primary nitroalkane (CHEBI:133972)
nitromethane (CHEBI:77701) is a volatile organic compound (CHEBI:134179)
IUPAC Name 
nitromethane
Synonyms  Source
CH3NO2ChEBI
MeNO2ChEBI
Manual XrefsDatabases
C19275KEGG COMPOUND
CPD-8133MetaCyc
NitromethaneWikipedia
Registry NumbersSources
Reaxys:1698205Reaxys
CAS:75-52-5ChemIDplus
CAS:75-52-5NIST Chemistry WebBook
CAS:75-52-5KEGG COMPOUND
Citations