6-chloro-2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylic acid

C17H12ClNO3 — CID 10018487

IUPAC6-chloro-2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylic acid
SMILESCn1c(C(=O)O)c(-c2ccccc2)c2cc(Cl)ccc2c1=O
InChIInChI=1S/C17H12ClNO3/c1-19-15(17(21)22)14(10-5-3-2-4-6-10)13-9-11(18)7-8-12(13)16(19)20/h2-9H,1H3,(H,21,22)
InChIKeyLHPNMPOYKUGVQI-UHFFFAOYSA-N
MW313.74 g/mol
LogP3.56
Rot. Bonds2

About 6-chloro-2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylic acid

6-chloro-2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylic acid (PubChem CID 10018487) has the molecular formula C17H12ClNO3 and a molecular weight of 313.74 g/mol. Its IUPAC name is 6-chloro-2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylic acid
PubChem CID10018487
Molecular FormulaC17H12ClNO3
Molecular Weight313.74 g/mol
Exact Mass313.05
IUPAC Name6-chloro-2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylic acid
SMILESCn1c(C(=O)O)c(-c2ccccc2)c2cc(Cl)ccc2c1=O
InChIInChI=1S/C17H12ClNO3/c1-19-15(17(21)22)14(10-5-3-2-4-6-10)13-9-11(18)7-8-12(13)16(19)20/h2-9H,1H3,(H,21,22)
InChIKeyLHPNMPOYKUGVQI-UHFFFAOYSA-N
XLogP3.56
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylic acid?
The IUPAC name of 6-chloro-2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylic acid (CID 10018487) is 6-chloro-2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylic acid.
What is the SMILES notation for 6-chloro-2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylic acid?
The canonical SMILES for 6-chloro-2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylic acid is Cn1c(C(=O)O)c(-c2ccccc2)c2cc(Cl)ccc2c1=O.
What is the InChIKey of 6-chloro-2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylic acid?
The InChIKey is LHPNMPOYKUGVQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClNO3/c1-19-15(17(21)22)14(10-5-3-2-4-6-10)13-9-11(18)7-8-12(13)16(19)20/h2-9H,1H3,(H,21,22).
What are the key properties of 6-chloro-2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylic acid?
6-chloro-2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylic acid has a molecular weight of 313.74 g/mol, XLogP of 3.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylic acid is sourced from PubChem (CID 10018487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).