1-[(3-chloro-4-pyridinyl)methyl]-2-oxopyridine-4-carboxylic acid

C12H9ClN2O3 — CID 82897352

IUPAC1-[(3-chloro-4-pyridinyl)methyl]-2-oxopyridine-4-carboxylic acid
SMILESO=C(O)c1ccn(Cc2ccncc2Cl)c(=O)c1
InChIInChI=1S/C12H9ClN2O3/c13-10-6-14-3-1-9(10)7-15-4-2-8(12(17)18)5-11(15)16/h1-6H,7H2,(H,17,18)
InChIKeyBDUOMCQOCVJAFL-UHFFFAOYSA-N
MW264.67 g/mol
LogP1.64
Rot. Bonds3

About 1-[(3-chloro-4-pyridinyl)methyl]-2-oxopyridine-4-carboxylic acid

1-[(3-chloro-4-pyridinyl)methyl]-2-oxopyridine-4-carboxylic acid (PubChem CID 82897352) has the molecular formula C12H9ClN2O3 and a molecular weight of 264.67 g/mol. Its IUPAC name is 1-[(3-chloro-4-pyridinyl)methyl]-2-oxopyridine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(3-chloro-4-pyridinyl)methyl]-2-oxopyridine-4-carboxylic acid
PubChem CID82897352
Molecular FormulaC12H9ClN2O3
Molecular Weight264.67 g/mol
Exact Mass264.03
IUPAC Name1-[(3-chloro-4-pyridinyl)methyl]-2-oxopyridine-4-carboxylic acid
SMILESO=C(O)c1ccn(Cc2ccncc2Cl)c(=O)c1
InChIInChI=1S/C12H9ClN2O3/c13-10-6-14-3-1-9(10)7-15-4-2-8(12(17)18)5-11(15)16/h1-6H,7H2,(H,17,18)
InChIKeyBDUOMCQOCVJAFL-UHFFFAOYSA-N
XLogP1.64
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.67
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-pyridinyl)methyl]-2-oxopyridine-4-carboxylic acid?
The IUPAC name of 1-[(3-chloro-4-pyridinyl)methyl]-2-oxopyridine-4-carboxylic acid (CID 82897352) is 1-[(3-chloro-4-pyridinyl)methyl]-2-oxopyridine-4-carboxylic acid.
What is the SMILES notation for 1-[(3-chloro-4-pyridinyl)methyl]-2-oxopyridine-4-carboxylic acid?
The canonical SMILES for 1-[(3-chloro-4-pyridinyl)methyl]-2-oxopyridine-4-carboxylic acid is O=C(O)c1ccn(Cc2ccncc2Cl)c(=O)c1.
What is the InChIKey of 1-[(3-chloro-4-pyridinyl)methyl]-2-oxopyridine-4-carboxylic acid?
The InChIKey is BDUOMCQOCVJAFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O3/c13-10-6-14-3-1-9(10)7-15-4-2-8(12(17)18)5-11(15)16/h1-6H,7H2,(H,17,18).
What are the key properties of 1-[(3-chloro-4-pyridinyl)methyl]-2-oxopyridine-4-carboxylic acid?
1-[(3-chloro-4-pyridinyl)methyl]-2-oxopyridine-4-carboxylic acid has a molecular weight of 264.67 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-pyridinyl)methyl]-2-oxopyridine-4-carboxylic acid is sourced from PubChem (CID 82897352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).