2-Cyanoisonicotinic acid

C₇H₄N₂O₂CAS 161233-97-2148.12 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

Danger

H301 Toxic if swallowed20% of notifiers
H302+H312+H332 Harmful if swallowed, in contact with skin or if inhaled20% of notifiers
H302 Harmful if swallowed80% of notifiers
H312 Harmful in contact with skin60% of notifiers
H315 Causes skin irritation80% of notifiers
H318 Causes serious eye damage20% of notifiers
H319 Causes serious eye irritation60% of notifiers
H332 Harmful if inhaled60% of notifiers
H335 May cause respiratory irritation60% of notifiers

Aggregated from 5 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

161233-97-2

SMILES

C1=CN=C(C=C1C(=O)O)C#N

InChIKey

MPSVJNPESHZCIB-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

1 names

2-Cyano-4-pyridine carboxylic acid

Work with 2-Cyanoisonicotinic 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-4,4'-dicarboxylic acid6813-38-359 % similar 2-Cyanoisonicotinohydrazide135048-32-757 % similar Methyl 2-cyanopyridine-4-carboxylate94413-64-657 % similar Lutidinic acid499-80-957 % similar 2-Fluoroisonicotinic acid402-65-356 % similar 2-Aminopyridine-4-carboxylic acid13362-28-254 % similar 2-Methylpyridine-4-carboxylic acid4021-11-854 % similar 2-Iodo-isonicotinic acid58481-10-054 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

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 6-Cyanonicotinic acid70165-31-0

Elsewhere

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