Methyl 6-cyanopyridine-3-carboxylate

C₈H₆N₂O₂CAS 89809-65-4162.15 g/mol

Open in Covalent MOL file

Ester Nitrile

Properties

Molecular formula: C₈H₆N₂O₂
Molar mass: 162.15 g/mol
Exact mass: 162.0429 Da
logP: 0.74Crippen estimate
Polar surface area: 63.0 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from the 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, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

89809-65-4

SMILES

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

InChIKey

FZVAWHJPGGLCPC-UHFFFAOYSA-N

InChI

InChI=1S/C8H6N2O2/c1-12-8(11)6-2-3-7(4-9)10-5-6/h2-3,5H,1H3

Weigh it out

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

Work with Methyl 6-cyanopyridine-3-carboxylate

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

Methyl 2-cyanopyridine-4-carboxylate94413-64-663 % similar Methyl 4-cyanobenzoate1129-35-759 % similar Dimethyl pyridine-2,5-dicarboxylate881-86-759 % similar Methyl 6-methylnicotinate5470-70-258 % similar 6-Fluoronicotinic acid methyl ester1427-06-156 % similar Methyl 6-bromopyridine-3-carboxylate26218-78-056 % similar Methyl 6-methoxynicotinate26218-80-456 % similar Methyl 6-aminonicotinate36052-24-156 % 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 Imidazo(1,2-a)pyridine-6-carboxylic acid139022-25-6 2,3-Dihydro-1,4-phthalazinedione1445-69-8 1H-Pyrrolo(2,3-b)pyridine-3-carboxylic acid156270-06-3

Elsewhere

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