2-(4-chlorophenyl)-1-oxoisoquinoline-4-carboxylic acid

C16H10ClNO3 — CID 2766381

IUPAC2-(4-chlorophenyl)-1-oxoisoquinoline-4-carboxylic acid
SMILESO=C(O)c1cn(-c2ccc(Cl)cc2)c(=O)c2ccccc12
InChIInChI=1S/C16H10ClNO3/c17-10-5-7-11(8-6-10)18-9-14(16(20)21)12-3-1-2-4-13(12)15(18)19/h1-9H,(H,20,21)
InChIKeyMSLLYIWIWOXVLZ-UHFFFAOYSA-N
MW299.71 g/mol
LogP3.34
Rot. Bonds2

About 2-(4-chlorophenyl)-1-oxoisoquinoline-4-carboxylic acid

2-(4-chlorophenyl)-1-oxoisoquinoline-4-carboxylic acid (PubChem CID 2766381) has the molecular formula C16H10ClNO3 and a molecular weight of 299.71 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-oxoisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1-oxoisoquinoline-4-carboxylic acid
PubChem CID2766381
Molecular FormulaC16H10ClNO3
Molecular Weight299.71 g/mol
Exact Mass299.03
IUPAC Name2-(4-chlorophenyl)-1-oxoisoquinoline-4-carboxylic acid
SMILESO=C(O)c1cn(-c2ccc(Cl)cc2)c(=O)c2ccccc12
InChIInChI=1S/C16H10ClNO3/c17-10-5-7-11(8-6-10)18-9-14(16(20)21)12-3-1-2-4-13(12)15(18)19/h1-9H,(H,20,21)
InChIKeyMSLLYIWIWOXVLZ-UHFFFAOYSA-N
XLogP3.34
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.71
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1-oxoisoquinoline-4-carboxylic acid?
The IUPAC name of 2-(4-chlorophenyl)-1-oxoisoquinoline-4-carboxylic acid (CID 2766381) is 2-(4-chlorophenyl)-1-oxoisoquinoline-4-carboxylic acid.
What is the SMILES notation for 2-(4-chlorophenyl)-1-oxoisoquinoline-4-carboxylic acid?
The canonical SMILES for 2-(4-chlorophenyl)-1-oxoisoquinoline-4-carboxylic acid is O=C(O)c1cn(-c2ccc(Cl)cc2)c(=O)c2ccccc12.
What is the InChIKey of 2-(4-chlorophenyl)-1-oxoisoquinoline-4-carboxylic acid?
The InChIKey is MSLLYIWIWOXVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClNO3/c17-10-5-7-11(8-6-10)18-9-14(16(20)21)12-3-1-2-4-13(12)15(18)19/h1-9H,(H,20,21).
What are the key properties of 2-(4-chlorophenyl)-1-oxoisoquinoline-4-carboxylic acid?
2-(4-chlorophenyl)-1-oxoisoquinoline-4-carboxylic acid has a molecular weight of 299.71 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1-oxoisoquinoline-4-carboxylic acid is sourced from PubChem (CID 2766381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).