PluriSIn 1

C₁₂H₁₁N₃OCAS 91396-88-2213.24 g/mol

Open in Covalent MOL file

Amide Secondary amine

Properties

Molecular formula: C₁₂H₁₁N₃O
Molar mass: 213.24 g/mol
Exact mass: 213.0902 Da
logP: 1.84Crippen estimate
Polar surface area: 54.0 Å²
H-bond donors / acceptors: 2 / 3
Rotatable bonds: 3

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H319 Causes serious eye irritation97.5% of notifiers

Aggregated from 40 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, P501

Identifiers

CAS number

91396-88-2

SMILES

C1=CC=C(C=C1)NNC(=O)C2=CC=NC=C2

InChIKey

HUDWXDLBWRHCKO-UHFFFAOYSA-N

InChI

InChI=1S/C12H11N3O/c16-12(10-6-8-13-9-7-10)15-14-11-4-2-1-3-5-11/h1-9,14H,(H,15,16)

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Names and synonyms

1 names

Plurisln 1

Work with PluriSIn 1

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

Isoniazid54-85-350 % similar 4-Benzoylpyridine14548-46-048 % similar Salicylaldehyde isonicotinoylhydrazone495-84-141 % similar Inabenfide82211-24-340 % similar Isonicotinamide1453-82-338 % similar Hydrazobenzene122-66-738 % similar 1-Phenylsemicarbazide103-03-738 % similar Phenylthiosemicarbazide645-48-738 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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