ethyl 4-benzoyl-2-chloropyridine-3-carboxylate

C15H12ClNO3 — CID 15850395

IUPACethyl 4-benzoyl-2-chloropyridine-3-carboxylate
SMILESCCOC(=O)c1c(C(=O)c2ccccc2)ccnc1Cl
InChIInChI=1S/C15H12ClNO3/c1-2-20-15(19)12-11(8-9-17-14(12)16)13(18)10-6-4-3-5-7-10/h3-9H,2H2,1H3
InChIKeyHUCDBQMPBIGLOW-UHFFFAOYSA-N
MW289.72 g/mol
LogP3.14
Rot. Bonds4

About ethyl 4-benzoyl-2-chloropyridine-3-carboxylate

ethyl 4-benzoyl-2-chloropyridine-3-carboxylate (PubChem CID 15850395) has the molecular formula C15H12ClNO3 and a molecular weight of 289.72 g/mol. Its IUPAC name is ethyl 4-benzoyl-2-chloropyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-benzoyl-2-chloropyridine-3-carboxylate
PubChem CID15850395
Molecular FormulaC15H12ClNO3
Molecular Weight289.72 g/mol
Exact Mass289.05
IUPAC Nameethyl 4-benzoyl-2-chloropyridine-3-carboxylate
SMILESCCOC(=O)c1c(C(=O)c2ccccc2)ccnc1Cl
InChIInChI=1S/C15H12ClNO3/c1-2-20-15(19)12-11(8-9-17-14(12)16)13(18)10-6-4-3-5-7-10/h3-9H,2H2,1H3
InChIKeyHUCDBQMPBIGLOW-UHFFFAOYSA-N
XLogP3.14
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.72
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-chloropyridine-3,4-dicarboxylate
CID 86639619
(4-bromo-2-chloro-3-pyridinyl)-phenylmethanone
CID 102368897
ethyl 2-(2,6-dibenzoyl-4-chlorophenyl)-1,3-thiazole-5-carboxylate
CID 141359710
diethyl 2-pyridin-2-ylpyridine-3,4-dicarboxylate;ruthenium
CID 174651960
chloroethane;ethyl benzoate
CID 91175503
(2-chloro-4,5-diethoxyphenyl)-phenylmethanone
CID 43340750
CID 158970570
CID 158970570
ethyl 4-benzoyl-1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 10451241
ethyl 3-benzoyl-5-methyl-1,2-oxazole-4-carboxylate
CID 102300604
ethyl 2-chloro-3-pyridin-4-ylpyridine-4-carboxylate
CID 46317836
diethyl 2-bromopyridine-3,4-dicarboxylate
CID 163204042
ethyl 4-chloro-2-formylpyridine-3-carboxylate
CID 86683157

Frequently Asked Questions

What is the IUPAC name of ethyl 4-benzoyl-2-chloropyridine-3-carboxylate?
The IUPAC name of ethyl 4-benzoyl-2-chloropyridine-3-carboxylate (CID 15850395) is ethyl 4-benzoyl-2-chloropyridine-3-carboxylate.
What is the SMILES notation for ethyl 4-benzoyl-2-chloropyridine-3-carboxylate?
The canonical SMILES for ethyl 4-benzoyl-2-chloropyridine-3-carboxylate is CCOC(=O)c1c(C(=O)c2ccccc2)ccnc1Cl.
What is the InChIKey of ethyl 4-benzoyl-2-chloropyridine-3-carboxylate?
The InChIKey is HUCDBQMPBIGLOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO3/c1-2-20-15(19)12-11(8-9-17-14(12)16)13(18)10-6-4-3-5-7-10/h3-9H,2H2,1H3.
What are the key properties of ethyl 4-benzoyl-2-chloropyridine-3-carboxylate?
ethyl 4-benzoyl-2-chloropyridine-3-carboxylate has a molecular weight of 289.72 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-benzoyl-2-chloropyridine-3-carboxylate is sourced from PubChem (CID 15850395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).