(4-cyanophenyl) 6-methylpyridine-2-carboxylate

C14H10N2O2 — CID 31704187

IUPAC(4-cyanophenyl) 6-methylpyridine-2-carboxylate
SMILESCc1cccc(C(=O)Oc2ccc(C#N)cc2)n1
InChIInChI=1S/C14H10N2O2/c1-10-3-2-4-13(16-10)14(17)18-12-7-5-11(9-15)6-8-12/h2-8H,1H3
InChIKeyYEKPXSIGPRSSOE-UHFFFAOYSA-N
MW238.25 g/mol
LogP2.48
Rot. Bonds2

About (4-cyanophenyl) 6-methylpyridine-2-carboxylate

(4-cyanophenyl) 6-methylpyridine-2-carboxylate (PubChem CID 31704187) has the molecular formula C14H10N2O2 and a molecular weight of 238.25 g/mol. Its IUPAC name is (4-cyanophenyl) 6-methylpyridine-2-carboxylate.

Molecular Properties

Compound Name(4-cyanophenyl) 6-methylpyridine-2-carboxylate
PubChem CID31704187
Molecular FormulaC14H10N2O2
Molecular Weight238.25 g/mol
Exact Mass238.07
IUPAC Name(4-cyanophenyl) 6-methylpyridine-2-carboxylate
SMILESCc1cccc(C(=O)Oc2ccc(C#N)cc2)n1
InChIInChI=1S/C14H10N2O2/c1-10-3-2-4-13(16-10)14(17)18-12-7-5-11(9-15)6-8-12/h2-8H,1H3
InChIKeyYEKPXSIGPRSSOE-UHFFFAOYSA-N
XLogP2.48
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.25
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

bis(4-cyanophenyl) pyridine-2,6-dicarboxylate
CID 1150999
(4-acetylphenyl) 6-methylpyridine-2-carboxylate
CID 31701088
(4-cyanophenyl) 2,6-difluorobenzoate
CID 532326
(4-cyanophenyl) 3-methoxybenzoate
CID 532539
bis(4-acetylphenyl) pyridine-2,6-dicarboxylate
CID 4647078
(4-cyanophenyl) 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 18207172
(3-cyanophenyl) quinoline-2-carboxylate
CID 18080065
2-N-(4-cyanophenyl)-6-N-(4-methoxyphenyl)pyridine-2,6-dicarboxamide
CID 109100968
3-(6-methyl-2-pyridinyl)-3-oxopropanenitrile
CID 53435643
(4-cyanophenyl) propanoate
CID 643285
phenyl 5,6-dimethylpyridine-2-carboxylate
CID 102198426
(4-carbamoylphenyl) 4-cyanobenzoate
CID 8803287

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl) 6-methylpyridine-2-carboxylate?
The IUPAC name of (4-cyanophenyl) 6-methylpyridine-2-carboxylate (CID 31704187) is (4-cyanophenyl) 6-methylpyridine-2-carboxylate.
What is the SMILES notation for (4-cyanophenyl) 6-methylpyridine-2-carboxylate?
The canonical SMILES for (4-cyanophenyl) 6-methylpyridine-2-carboxylate is Cc1cccc(C(=O)Oc2ccc(C#N)cc2)n1.
What is the InChIKey of (4-cyanophenyl) 6-methylpyridine-2-carboxylate?
The InChIKey is YEKPXSIGPRSSOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O2/c1-10-3-2-4-13(16-10)14(17)18-12-7-5-11(9-15)6-8-12/h2-8H,1H3.
What are the key properties of (4-cyanophenyl) 6-methylpyridine-2-carboxylate?
(4-cyanophenyl) 6-methylpyridine-2-carboxylate has a molecular weight of 238.25 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl) 6-methylpyridine-2-carboxylate is sourced from PubChem (CID 31704187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).