5-[(3,4-dichlorophenyl)methyl]-2-methyl-6-oxo-1H-pyridine-3-carboxylic acid

C14H11Cl2NO3 — CID 129080124

IUPAC5-[(3,4-dichlorophenyl)methyl]-2-methyl-6-oxo-1H-pyridine-3-carboxylic acid
SMILESCc1[nH]c(=O)c(Cc2ccc(Cl)c(Cl)c2)cc1C(=O)O
InChIInChI=1S/C14H11Cl2NO3/c1-7-10(14(19)20)6-9(13(18)17-7)4-8-2-3-11(15)12(16)5-8/h2-3,5-6H,4H2,1H3,(H,17,18)(H,19,20)
InChIKeySMSZAVQSVNYVME-UHFFFAOYSA-N
MW312.15 g/mol
LogP3.28
Rot. Bonds3

About 5-[(3,4-dichlorophenyl)methyl]-2-methyl-6-oxo-1H-pyridine-3-carboxylic acid

5-[(3,4-dichlorophenyl)methyl]-2-methyl-6-oxo-1H-pyridine-3-carboxylic acid (PubChem CID 129080124) has the molecular formula C14H11Cl2NO3 and a molecular weight of 312.15 g/mol. Its IUPAC name is 5-[(3,4-dichlorophenyl)methyl]-2-methyl-6-oxo-1H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[(3,4-dichlorophenyl)methyl]-2-methyl-6-oxo-1H-pyridine-3-carboxylic acid
PubChem CID129080124
Molecular FormulaC14H11Cl2NO3
Molecular Weight312.15 g/mol
Exact Mass311.01
IUPAC Name5-[(3,4-dichlorophenyl)methyl]-2-methyl-6-oxo-1H-pyridine-3-carboxylic acid
SMILESCc1[nH]c(=O)c(Cc2ccc(Cl)c(Cl)c2)cc1C(=O)O
InChIInChI=1S/C14H11Cl2NO3/c1-7-10(14(19)20)6-9(13(18)17-7)4-8-2-3-11(15)12(16)5-8/h2-3,5-6H,4H2,1H3,(H,17,18)(H,19,20)
InChIKeySMSZAVQSVNYVME-UHFFFAOYSA-N
XLogP3.28
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.15
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dichlorophenyl)methyl]-2-methyl-6-oxo-1H-pyridine-3-carboxylic acid?
The IUPAC name of 5-[(3,4-dichlorophenyl)methyl]-2-methyl-6-oxo-1H-pyridine-3-carboxylic acid (CID 129080124) is 5-[(3,4-dichlorophenyl)methyl]-2-methyl-6-oxo-1H-pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[(3,4-dichlorophenyl)methyl]-2-methyl-6-oxo-1H-pyridine-3-carboxylic acid?
The canonical SMILES for 5-[(3,4-dichlorophenyl)methyl]-2-methyl-6-oxo-1H-pyridine-3-carboxylic acid is Cc1[nH]c(=O)c(Cc2ccc(Cl)c(Cl)c2)cc1C(=O)O.
What is the InChIKey of 5-[(3,4-dichlorophenyl)methyl]-2-methyl-6-oxo-1H-pyridine-3-carboxylic acid?
The InChIKey is SMSZAVQSVNYVME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2NO3/c1-7-10(14(19)20)6-9(13(18)17-7)4-8-2-3-11(15)12(16)5-8/h2-3,5-6H,4H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 5-[(3,4-dichlorophenyl)methyl]-2-methyl-6-oxo-1H-pyridine-3-carboxylic acid?
5-[(3,4-dichlorophenyl)methyl]-2-methyl-6-oxo-1H-pyridine-3-carboxylic acid has a molecular weight of 312.15 g/mol, XLogP of 3.28, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dichlorophenyl)methyl]-2-methyl-6-oxo-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 129080124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).