2-Nitrobenzeneacetonitrile

C₈H₆N₂O₂CAS 610-66-2162.15 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₈H₆N₂O₂
Molar mass: 162.15 g/mol
Exact mass: 162.0429 Da
Melting point: 84 °C
Boiling point: 178 °C (at 12 Torr)
logP: 1.66Crippen estimate
Polar surface area: 66.9 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 2

Identifiers

CAS number

610-66-2

SMILES

N#CCc1ccccc1[N+](=O)[O-]

InChIKey

YPRFCQAWSNWRLM-UHFFFAOYSA-N

InChI

InChI=1S/C8H6N2O2/c9-6-5-7-3-1-2-4-8(7)10(11)12/h1-4H,5H2

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Names and synonyms

9 names

Benzeneacetonitrile, 2-nitro-
Acetonitrile, (o-nitrophenyl)-
o-Nitrobenzacetonitrile
(2-Nitrophenyl)acetonitrile
(o-Nitrophenyl)acetonitrile
2-Nitrobenzyl cyanide
o-Nitrobenzyl cyanide
NSC 99338
2-(2-Nitrophenyl)acetonitrile

Work with 2-Nitrobenzeneacetonitrile

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2,2′-Dinitrodibenzyl16968-19-765 % similar 2-Nitrobenzyl alcohol612-25-961 % similar 2-Nitrobenzyl bromide3958-60-959 % similar 1-Ethyl-2-nitrobenzene612-22-659 % similar 2-Nitrobenzyl chloride612-23-759 % similar 2-Nitro-4-(trifluoromethyl)benzeneacetonitrile13544-06-459 % similar 2-Nitrobenzeneethanol15121-84-356 % similar 1,2-Dinitrobenzene528-29-055 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Pyrazolo[1,5-A]pyridine-5-carboxylic acid104468-87-3 3-(5-Azaindole)carboxylic acid119248-43-0 N-Phenylsydnone120-06-9 Imidazo[1,2-A]pyridine-8-carboxylic acid133427-08-4 1H-Pyrrolo[2,3-B]pyridine-2-carboxylic acid136818-50-3 2,3-Dihydro-1,4-phthalazinedione1445-69-8 1H-Benzimidazole-5-carboxylic acid15788-16-6 Quinoxalinedione15804-19-0

Elsewhere

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