(5-cyano-6-oxo-1H-pyridin-2-yl) 2-chlorobenzoate

C13H7ClN2O3 — CID 14049633

IUPAC(5-cyano-6-oxo-1H-pyridin-2-yl) 2-chlorobenzoate
SMILESN#Cc1ccc(OC(=O)c2ccccc2Cl)[nH]c1=O
InChIInChI=1S/C13H7ClN2O3/c14-10-4-2-1-3-9(10)13(18)19-11-6-5-8(7-15)12(17)16-11/h1-6H,(H,16,17)
InChIKeyZKBDTRDYXUIAKR-UHFFFAOYSA-N
MW274.66 g/mol
LogP2.12
Rot. Bonds2

About (5-cyano-6-oxo-1H-pyridin-2-yl) 2-chlorobenzoate

(5-cyano-6-oxo-1H-pyridin-2-yl) 2-chlorobenzoate (PubChem CID 14049633) has the molecular formula C13H7ClN2O3 and a molecular weight of 274.66 g/mol. Its IUPAC name is (5-cyano-6-oxo-1H-pyridin-2-yl) 2-chlorobenzoate.

Molecular Properties

Compound Name(5-cyano-6-oxo-1H-pyridin-2-yl) 2-chlorobenzoate
PubChem CID14049633
Molecular FormulaC13H7ClN2O3
Molecular Weight274.66 g/mol
Exact Mass274.01
IUPAC Name(5-cyano-6-oxo-1H-pyridin-2-yl) 2-chlorobenzoate
SMILESN#Cc1ccc(OC(=O)c2ccccc2Cl)[nH]c1=O
InChIInChI=1S/C13H7ClN2O3/c14-10-4-2-1-3-9(10)13(18)19-11-6-5-8(7-15)12(17)16-11/h1-6H,(H,16,17)
InChIKeyZKBDTRDYXUIAKR-UHFFFAOYSA-N
XLogP2.12
TPSA82.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.66
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5-cyano-6-oxo-1H-pyridin-2-yl) 2-chlorobenzoate?
The IUPAC name of (5-cyano-6-oxo-1H-pyridin-2-yl) 2-chlorobenzoate (CID 14049633) is (5-cyano-6-oxo-1H-pyridin-2-yl) 2-chlorobenzoate.
What is the SMILES notation for (5-cyano-6-oxo-1H-pyridin-2-yl) 2-chlorobenzoate?
The canonical SMILES for (5-cyano-6-oxo-1H-pyridin-2-yl) 2-chlorobenzoate is N#Cc1ccc(OC(=O)c2ccccc2Cl)[nH]c1=O.
What is the InChIKey of (5-cyano-6-oxo-1H-pyridin-2-yl) 2-chlorobenzoate?
The InChIKey is ZKBDTRDYXUIAKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClN2O3/c14-10-4-2-1-3-9(10)13(18)19-11-6-5-8(7-15)12(17)16-11/h1-6H,(H,16,17).
What are the key properties of (5-cyano-6-oxo-1H-pyridin-2-yl) 2-chlorobenzoate?
(5-cyano-6-oxo-1H-pyridin-2-yl) 2-chlorobenzoate has a molecular weight of 274.66 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-cyano-6-oxo-1H-pyridin-2-yl) 2-chlorobenzoate is sourced from PubChem (CID 14049633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).