methyl 2-(4-chlorophenyl)-1-oxoisoquinoline-4-carboxylate

C17H12ClNO3 — CID 2766382

IUPACmethyl 2-(4-chlorophenyl)-1-oxoisoquinoline-4-carboxylate
SMILESCOC(=O)c1cn(-c2ccc(Cl)cc2)c(=O)c2ccccc12
InChIInChI=1S/C17H12ClNO3/c1-22-17(21)15-10-19(12-8-6-11(18)7-9-12)16(20)14-5-3-2-4-13(14)15/h2-10H,1H3
InChIKeyHOOJHRCWPWOAKU-UHFFFAOYSA-N
MW313.74 g/mol
LogP3.43
Rot. Bonds2

About methyl 2-(4-chlorophenyl)-1-oxoisoquinoline-4-carboxylate

methyl 2-(4-chlorophenyl)-1-oxoisoquinoline-4-carboxylate (PubChem CID 2766382) has the molecular formula C17H12ClNO3 and a molecular weight of 313.74 g/mol. Its IUPAC name is methyl 2-(4-chlorophenyl)-1-oxoisoquinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-chlorophenyl)-1-oxoisoquinoline-4-carboxylate
PubChem CID2766382
Molecular FormulaC17H12ClNO3
Molecular Weight313.74 g/mol
Exact Mass313.05
IUPAC Namemethyl 2-(4-chlorophenyl)-1-oxoisoquinoline-4-carboxylate
SMILESCOC(=O)c1cn(-c2ccc(Cl)cc2)c(=O)c2ccccc12
InChIInChI=1S/C17H12ClNO3/c1-22-17(21)15-10-19(12-8-6-11(18)7-9-12)16(20)14-5-3-2-4-13(14)15/h2-10H,1H3
InChIKeyHOOJHRCWPWOAKU-UHFFFAOYSA-N
XLogP3.43
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-(4-chlorophenyl)-1-oxoisoquinoline-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-chlorophenyl)-1-oxoisoquinoline-4-carboxylate?
The IUPAC name of methyl 2-(4-chlorophenyl)-1-oxoisoquinoline-4-carboxylate (CID 2766382) is methyl 2-(4-chlorophenyl)-1-oxoisoquinoline-4-carboxylate.
What is the SMILES notation for methyl 2-(4-chlorophenyl)-1-oxoisoquinoline-4-carboxylate?
The canonical SMILES for methyl 2-(4-chlorophenyl)-1-oxoisoquinoline-4-carboxylate is COC(=O)c1cn(-c2ccc(Cl)cc2)c(=O)c2ccccc12.
What is the InChIKey of methyl 2-(4-chlorophenyl)-1-oxoisoquinoline-4-carboxylate?
The InChIKey is HOOJHRCWPWOAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClNO3/c1-22-17(21)15-10-19(12-8-6-11(18)7-9-12)16(20)14-5-3-2-4-13(14)15/h2-10H,1H3.
What are the key properties of methyl 2-(4-chlorophenyl)-1-oxoisoquinoline-4-carboxylate?
methyl 2-(4-chlorophenyl)-1-oxoisoquinoline-4-carboxylate has a molecular weight of 313.74 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-chlorophenyl)-1-oxoisoquinoline-4-carboxylate is sourced from PubChem (CID 2766382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).