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Spectral Data   Additional Data   Download  
Molecule
10017004
Chemical name(s)Nitromethane
Chemical formulaCH3NO2
Molecular weight61.04
Number of double bond equivalents (DBEs)1.0
Number of all rings, size of smallest set of smallest rings0, 0
Canonical name(s)
  • O=[N+]([O-])C (SMILES)
  • nitromethane (IUPAC from ACD/Name)
  • methane, nitro- (Index from ACD/Name)
  • InChI=1S/CH3NO2/c1-2(3)4/h1H3 (INChI)
  • LYGJENNIWJXYER-UHFFFAOYSA-N (InChI Key)
  • InChI=1/CH3NO2/c1-2(3)4/h1H3 (InChI with fixed H layer)
CAS-Number 75-52-5
Additional information NCI Database;
Links from Unichem: ChEMBL;PubChem ('Thomson Pharma' subset);Brenda;Brenda;KEGG (Kyoto Encyclopedia of Genes and Genomes) Ligand;eMolecules;ChEBI (Chemical Entities of Biological Interest).;PubChem Compounds;ZINC... (truncated)
Molecule keywords
DOI
13C Spectrum
10039165 Rating: 10
Type13C
Measurement conditions
Temperature [K]Unreported
SolventUnreported
Field Strength [MHz]Unreported
Assignment MethodUnreported
Literature S. Berger; S. Braun; H.-O. Kalinowski: 13-C-NMR-Spektroskopie, New York: Thieme Verlag 1984.
Additional comments1484.MOL; Multiplicities generated automatically from H count
Additional information
Spectrum categories



Spectral Data   Additional Data   Download  
Type: 1H 300.1 Double click to get resizeable window!
Atom
No. ⇓
Mult.(coupling const.)
Meas.
Shift
expt-0
expt-1
1-H 2.94 4.354.3

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Spectral Data   Additional Data   Download  
Type: 1H Unreported Double click to get resizeable window!
Atom
No. ⇓
Mult.(coupling const.)
Meas.
Shift
expt-0
expt-1
1-H 4.3 4.352.94

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Spectral Data   Additional Data   Download  
Type: 1H 60 Double click to get resizeable window!
Atom
No. ⇓
Mult.(coupling const.)
Meas.
Shift
expt-0
expt-1
1-H 4.35 4.32.94

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Spectral Data   Additional Data   Download  
Type: 13C Double click to get resizeable window!
Atom
No. ⇓
Mult.(coupling const.)
Meas.
Shift
expt-0
1 Q 62.57 61.2

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