methyl 3-(6-cyano-3-pyridinyl)benzoate

C14H10N2O2 — CID 69487036

IUPACmethyl 3-(6-cyano-3-pyridinyl)benzoate
SMILESCOC(=O)c1cccc(-c2ccc(C#N)nc2)c1
InChIInChI=1S/C14H10N2O2/c1-18-14(17)11-4-2-3-10(7-11)12-5-6-13(8-15)16-9-12/h2-7,9H,1H3
InChIKeyXYYUHALYKYLVPL-UHFFFAOYSA-N
MW238.25 g/mol
LogP2.41
Rot. Bonds2

About methyl 3-(6-cyano-3-pyridinyl)benzoate

methyl 3-(6-cyano-3-pyridinyl)benzoate (PubChem CID 69487036) has the molecular formula C14H10N2O2 and a molecular weight of 238.25 g/mol. Its IUPAC name is methyl 3-(6-cyano-3-pyridinyl)benzoate.

Molecular Properties

Compound Namemethyl 3-(6-cyano-3-pyridinyl)benzoate
PubChem CID69487036
Molecular FormulaC14H10N2O2
Molecular Weight238.25 g/mol
Exact Mass238.07
IUPAC Namemethyl 3-(6-cyano-3-pyridinyl)benzoate
SMILESCOC(=O)c1cccc(-c2ccc(C#N)nc2)c1
InChIInChI=1S/C14H10N2O2/c1-18-14(17)11-4-2-3-10(7-11)12-5-6-13(8-15)16-9-12/h2-7,9H,1H3
InChIKeyXYYUHALYKYLVPL-UHFFFAOYSA-N
XLogP2.41
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 ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(3-methoxycarbonylphenyl)pyridine-2-carboxylic acid
CID 50998562
methyl 3-pyrimidin-2-ylbenzoate
CID 69487031
methyl 3-(5,6-dimethoxy-3-pyridinyl)benzoate
CID 90046409
methyl 3-pyridin-4-ylbenzoate
CID 5152687
dimethyl 4-(3-methoxycarbonylphenyl)benzene-1,2-dicarboxylate
CID 11404679
methyl 3-(6-amino-5-bromo-3-pyridinyl)benzoate
CID 178039598
methyl 3-(2-amino-4-pyridinyl)benzoate
CID 82556028
6-(3-methoxycarbonylphenyl)pyridine-3-carboxylic acid
CID 53223675
methyl 3-[3-(2,6-diamino-5-cyanopyrimidin-4-yl)phenyl]benzoate
CID 169398246
methyl 3-(2-cyanothiophen-3-yl)benzoate
CID 18945141
5-(6-acetyl-3-pyridinyl)pyridine-2-carbonitrile
CID 86680485
methyl 3-(4-fluoro-3-methylphenyl)benzoate
CID 75488193

Frequently Asked Questions

What is the IUPAC name of methyl 3-(6-cyano-3-pyridinyl)benzoate?
The IUPAC name of methyl 3-(6-cyano-3-pyridinyl)benzoate (CID 69487036) is methyl 3-(6-cyano-3-pyridinyl)benzoate.
What is the SMILES notation for methyl 3-(6-cyano-3-pyridinyl)benzoate?
The canonical SMILES for methyl 3-(6-cyano-3-pyridinyl)benzoate is COC(=O)c1cccc(-c2ccc(C#N)nc2)c1.
What is the InChIKey of methyl 3-(6-cyano-3-pyridinyl)benzoate?
The InChIKey is XYYUHALYKYLVPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O2/c1-18-14(17)11-4-2-3-10(7-11)12-5-6-13(8-15)16-9-12/h2-7,9H,1H3.
What are the key properties of methyl 3-(6-cyano-3-pyridinyl)benzoate?
methyl 3-(6-cyano-3-pyridinyl)benzoate has a molecular weight of 238.25 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(6-cyano-3-pyridinyl)benzoate is sourced from PubChem (CID 69487036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).