chempirical

4-Cyano-3-nitrobenzoic acid

C8H4N2O4CAS 153775-42-9192.13 g/mol

Open in Covalent MOL file
OHON+OO−N
Carboxylic acidNitrileNitro

Properties

Molecular formula
C8H4N2O4
Molar mass
192.13 g/mol
Exact mass
192.0171 Da
logP
1.16Crippen estimate
Polar surface area
104.2 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
2

Identifiers

CAS number
153775-42-9
SMILES
C1=CC(=C(C=C1C(=O)O)[N+](=O)[O-])C#N
InChIKey
JVPRJKPSKHSUDO-UHFFFAOYSA-N
InChI
InChI=1S/C8H4N2O4/c9-4-6-2-1-5(8(11)12)3-7(6)10(13)14/h1-3H,(H,11,12)

Weigh it out

Type any one amount. The others follow from the molar mass.

Work with 4-Cyano-3-nitrobenzoic acid

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

3,4-Dinitrobenzoic acid528-45-067 % similar Nitroterephthalic acid610-29-763 % similar 4-Hydroxy-3-nitrobenzoic acid616-82-062 % similar 4-Amino-3-nitrobenzoic acid1588-83-660 % similar 4-Fluoro-3-nitrobenzoic acid453-71-460 % similar 4-Methyl-3-nitrobenzoic acid96-98-060 % similar 3-Hydroxy-4-nitrobenzoic acid619-14-758 % similar 3-Methyl-4-nitrobenzoic acid3113-71-157 % similar

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

Same formula

3-Nitrophthalimide603-62-3 5-Nitroisatin611-09-6 4-Nitrophthalimide89-40-7

Elsewhere

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