methyl 3-pyridin-4-ylbenzoate

C13H11NO2 — CID 5152687

IUPACmethyl 3-pyridin-4-ylbenzoate
SMILESCOC(=O)c1cccc(-c2ccncc2)c1
InChIInChI=1S/C13H11NO2/c1-16-13(15)12-4-2-3-11(9-12)10-5-7-14-8-6-10/h2-9H,1H3
InChIKeyOURDGCXMAZZEBC-UHFFFAOYSA-N
MW213.24 g/mol
LogP2.54
Rot. Bonds2

About methyl 3-pyridin-4-ylbenzoate

methyl 3-pyridin-4-ylbenzoate (PubChem CID 5152687) has the molecular formula C13H11NO2 and a molecular weight of 213.24 g/mol. Its IUPAC name is methyl 3-pyridin-4-ylbenzoate.

Molecular Properties

Compound Namemethyl 3-pyridin-4-ylbenzoate
PubChem CID5152687
Molecular FormulaC13H11NO2
Molecular Weight213.24 g/mol
Exact Mass213.08
IUPAC Namemethyl 3-pyridin-4-ylbenzoate
SMILESCOC(=O)c1cccc(-c2ccncc2)c1
InChIInChI=1S/C13H11NO2/c1-16-13(15)12-4-2-3-11(9-12)10-5-7-14-8-6-10/h2-9H,1H3
InChIKeyOURDGCXMAZZEBC-UHFFFAOYSA-N
XLogP2.54
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-(2-amino-4-pyridinyl)benzoate
CID 82556028
methyl 3-pyrimidin-2-ylbenzoate
CID 69487031
methyl 3-[2-(hydroxymethyl)-4-pyridinyl]benzoate
CID 69489732
methyl 4-(3-acetylphenyl)pyridine-2-carboxylate
CID 164543652
dimethyl 4-(3-methoxycarbonylphenyl)benzene-1,2-dicarboxylate
CID 11404679
methyl 3-[(Z)-2-pyridin-4-ylethenyl]benzoate
CID 155479516
methyl 4-pyridin-4-ylpyridine-2-carboxylate
CID 46317488
CID 159558349
CID 159558349
CID 70265363
CID 70265363
methyl 3-[2-(3-methoxycarbonylphenyl)-3,4-dimethylidenecyclobuten-1-yl]benzoate
CID 164887686
methyl 3-acetylbenzoate
CID 15094405
methyl 3-[3-(3H-imidazo[4,5-c]pyridin-2-yl)phenyl]benzoate
CID 100957972

Frequently Asked Questions

What is the IUPAC name of methyl 3-pyridin-4-ylbenzoate?
The IUPAC name of methyl 3-pyridin-4-ylbenzoate (CID 5152687) is methyl 3-pyridin-4-ylbenzoate.
What is the SMILES notation for methyl 3-pyridin-4-ylbenzoate?
The canonical SMILES for methyl 3-pyridin-4-ylbenzoate is COC(=O)c1cccc(-c2ccncc2)c1.
What is the InChIKey of methyl 3-pyridin-4-ylbenzoate?
The InChIKey is OURDGCXMAZZEBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO2/c1-16-13(15)12-4-2-3-11(9-12)10-5-7-14-8-6-10/h2-9H,1H3.
What are the key properties of methyl 3-pyridin-4-ylbenzoate?
methyl 3-pyridin-4-ylbenzoate has a molecular weight of 213.24 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-pyridin-4-ylbenzoate is sourced from PubChem (CID 5152687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).