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Details
Spectral Data
Additional Data
Download
Molecule
10017004
Chemical name(s)
Nitromethane
Chemical formula
CH
3
NO
2
Molecular weight
61.04
Number of double bond equivalents (DBEs)
1.0
Number of all rings, size of smallest set of smallest rings
0, 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:
KEGG (Kyoto Encyclopedia of Genes and Genomes) Ligand;ChEMBL;eMolecules;PubChem Compounds;FDA/USP Substance Registration System (SRS);PubChem ('Thomson Pharma' subset);ACToR;ACToR;ACToR;ChemicalBook;B... (truncated)
Molecule keywords
DOI
10.18716/nmrshiftdb2/10017004
13C Spectrum
10039165 Rating: 10
Type
13C
Measurement conditions
Temperature [K]
Unreported
Solvent
Unreported
Field Strength [MHz]
Unreported
Assignment Method
Unreported
Literature
Stefan Berger; S. Braun; H.-O. Kalinowski: 13-C-NMR-Spektroskopie, New York: Thieme Verlag 1984.
Additional comments
1484.MOL; Multiplicities generated automatically from H count
Additional information
Spectrum categories
Spectral Data
Additional Data
Download
Type: 1H 300.1
Atom
Mult.(coupling const.)
Meas.
Shift
expt-0
expt-1
1-H
2.94
4.35
4.3
Spectral Data
Additional Data
Download
Type: 1H Unreported
Atom
Mult.(coupling const.)
Meas.
Shift
expt-0
expt-1
1-H
4.3
4.35
2.94
Spectral Data
Additional Data
Download
Type: 1H 60
Atom
Mult.(coupling const.)
Meas.
Shift
expt-0
expt-1
1-H
4.35
4.3
2.94
Spectral Data
Additional Data
Download
Type: 13C
Atom
Mult.(coupling const.)
Meas.
Shift
expt-0
1
Q
62.57
61.2
Report incorrect data
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