1-benzyl-6-chloro-4-oxoquinoline-3-carboxylic acid

C17H12ClNO3 — CID 3793602

IUPAC1-benzyl-6-chloro-4-oxoquinoline-3-carboxylic acid
SMILESO=C(O)c1cn(Cc2ccccc2)c2ccc(Cl)cc2c1=O
InChIInChI=1S/C17H12ClNO3/c18-12-6-7-15-13(8-12)16(20)14(17(21)22)10-19(15)9-11-4-2-1-3-5-11/h1-8,10H,9H2,(H,21,22)
InChIKeyNIIHDUHFGURKTJ-UHFFFAOYSA-N
MW313.74 g/mol
LogP3.40
Rot. Bonds3

About 1-benzyl-6-chloro-4-oxoquinoline-3-carboxylic acid

1-benzyl-6-chloro-4-oxoquinoline-3-carboxylic acid (PubChem CID 3793602) has the molecular formula C17H12ClNO3 and a molecular weight of 313.74 g/mol. Its IUPAC name is 1-benzyl-6-chloro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-6-chloro-4-oxoquinoline-3-carboxylic acid
PubChem CID3793602
Molecular FormulaC17H12ClNO3
Molecular Weight313.74 g/mol
Exact Mass313.05
IUPAC Name1-benzyl-6-chloro-4-oxoquinoline-3-carboxylic acid
SMILESO=C(O)c1cn(Cc2ccccc2)c2ccc(Cl)cc2c1=O
InChIInChI=1S/C17H12ClNO3/c18-12-6-7-15-13(8-12)16(20)14(17(21)22)10-19(15)9-11-4-2-1-3-5-11/h1-8,10H,9H2,(H,21,22)
InChIKeyNIIHDUHFGURKTJ-UHFFFAOYSA-N
XLogP3.40
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-6-chloro-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-benzyl-6-chloro-4-oxoquinoline-3-carboxylic acid (CID 3793602) is 1-benzyl-6-chloro-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-benzyl-6-chloro-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-benzyl-6-chloro-4-oxoquinoline-3-carboxylic acid is O=C(O)c1cn(Cc2ccccc2)c2ccc(Cl)cc2c1=O.
What is the InChIKey of 1-benzyl-6-chloro-4-oxoquinoline-3-carboxylic acid?
The InChIKey is NIIHDUHFGURKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClNO3/c18-12-6-7-15-13(8-12)16(20)14(17(21)22)10-19(15)9-11-4-2-1-3-5-11/h1-8,10H,9H2,(H,21,22).
What are the key properties of 1-benzyl-6-chloro-4-oxoquinoline-3-carboxylic acid?
1-benzyl-6-chloro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 313.74 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-6-chloro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 3793602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).