6-Cyanonicotinic acid

C₇H₄N₂O₂CAS 70165-31-0148.12 g/mol

Open in Covalent MOL file

Carboxylic acid Nitrile

Properties

Molecular formula: C₇H₄N₂O₂
Molar mass: 148.12 g/mol
Exact mass: 148.0273 Da
logP: 0.65Crippen estimate
Polar surface area: 74.0 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 46 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

70165-31-0

SMILES

C1=CC(=NC=C1C(=O)O)C#N

InChIKey

WMHSQCDPPJRWIL-UHFFFAOYSA-N

InChI

InChI=1S/C7H4N2O2/c8-3-6-2-1-5(4-9-6)7(10)11/h1-2,4H,(H,10,11)

Weigh it out

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

Names and synonyms

1 names

6-Cyanopyridine-3-carboxylic acid

Work with 6-Cyanonicotinic 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

[2,2′-Bipyridine]-5,5′-dicarboxylic acid1802-30-858 % similar Methyl 6-cyanopyridine-3-carboxylate89809-65-456 % similar 2,5-Pyridinedicarboxylic acid100-26-556 % similar 4-Cyanobenzoic acid619-65-856 % similar 6-Fluoronicotinic acid403-45-254 % similar 6-Hydroxynicotinic acid5006-66-654 % similar 6,6'-Dithiodinicotinic acid15658-35-253 % similar 6-Methylpyridine-3-carboxylic acid3222-47-753 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Cyanoisonicotinic acid161233-97-2 2,1,3-Benzoxadiazole-4-carboxaldehyde32863-32-4 5H-Pyrrolo[3,4-b]pyridine-5,7(6H)-dione4664-00-0 5-Cyanopyridine-2-carboxylic acid53234-55-2 2-Nitrobenzonitrile612-24-8 3-Nitrobenzonitrile619-24-9 4-Nitrobenzonitrile619-72-7

Elsewhere

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