1-[(3,4-dichlorophenyl)methyl]-6-oxopyridine-3-carboxylic acid

C13H9Cl2NO3 — CID 2764022

IUPAC1-[(3,4-dichlorophenyl)methyl]-6-oxopyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(=O)n(Cc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C13H9Cl2NO3/c14-10-3-1-8(5-11(10)15)6-16-7-9(13(18)19)2-4-12(16)17/h1-5,7H,6H2,(H,18,19)
InChIKeyWBTSLUVENPCPEA-UHFFFAOYSA-N
MW298.13 g/mol
LogP2.90
Rot. Bonds3

About 1-[(3,4-dichlorophenyl)methyl]-6-oxopyridine-3-carboxylic acid

1-[(3,4-dichlorophenyl)methyl]-6-oxopyridine-3-carboxylic acid (PubChem CID 2764022) has the molecular formula C13H9Cl2NO3 and a molecular weight of 298.13 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]-6-oxopyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methyl]-6-oxopyridine-3-carboxylic acid
PubChem CID2764022
Molecular FormulaC13H9Cl2NO3
Molecular Weight298.13 g/mol
Exact Mass297.00
IUPAC Name1-[(3,4-dichlorophenyl)methyl]-6-oxopyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(=O)n(Cc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C13H9Cl2NO3/c14-10-3-1-8(5-11(10)15)6-16-7-9(13(18)19)2-4-12(16)17/h1-5,7H,6H2,(H,18,19)
InChIKeyWBTSLUVENPCPEA-UHFFFAOYSA-N
XLogP2.90
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.13
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-6-oxopyridine-3-carboxylic acid?
The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-6-oxopyridine-3-carboxylic acid (CID 2764022) is 1-[(3,4-dichlorophenyl)methyl]-6-oxopyridine-3-carboxylic acid.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methyl]-6-oxopyridine-3-carboxylic acid?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]-6-oxopyridine-3-carboxylic acid is O=C(O)c1ccc(=O)n(Cc2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methyl]-6-oxopyridine-3-carboxylic acid?
The InChIKey is WBTSLUVENPCPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2NO3/c14-10-3-1-8(5-11(10)15)6-16-7-9(13(18)19)2-4-12(16)17/h1-5,7H,6H2,(H,18,19).
What are the key properties of 1-[(3,4-dichlorophenyl)methyl]-6-oxopyridine-3-carboxylic acid?
1-[(3,4-dichlorophenyl)methyl]-6-oxopyridine-3-carboxylic acid has a molecular weight of 298.13 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)methyl]-6-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 2764022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).