3-(3-chlorophenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

C17H14ClNO3 — CID 4179672

IUPAC3-(3-chlorophenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCN1C(=O)c2ccccc2C(C(=O)O)C1c1cccc(Cl)c1
InChIInChI=1S/C17H14ClNO3/c1-19-15(10-5-4-6-11(18)9-10)14(17(21)22)12-7-2-3-8-13(12)16(19)20/h2-9,14-15H,1H3,(H,21,22)
InChIKeyGUGDXZPKLKZBOY-UHFFFAOYSA-N
MW315.76 g/mol
LogP3.34
Rot. Bonds2

About 3-(3-chlorophenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

3-(3-chlorophenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (PubChem CID 4179672) has the molecular formula C17H14ClNO3 and a molecular weight of 315.76 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name3-(3-chlorophenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
PubChem CID4179672
Molecular FormulaC17H14ClNO3
Molecular Weight315.76 g/mol
Exact Mass315.07
IUPAC Name3-(3-chlorophenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCN1C(=O)c2ccccc2C(C(=O)O)C1c1cccc(Cl)c1
InChIInChI=1S/C17H14ClNO3/c1-19-15(10-5-4-6-11(18)9-10)14(17(21)22)12-7-2-3-8-13(12)16(19)20/h2-9,14-15H,1H3,(H,21,22)
InChIKeyGUGDXZPKLKZBOY-UHFFFAOYSA-N
XLogP3.34
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The IUPAC name of 3-(3-chlorophenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (CID 4179672) is 3-(3-chlorophenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.
What is the SMILES notation for 3-(3-chlorophenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The canonical SMILES for 3-(3-chlorophenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is CN1C(=O)c2ccccc2C(C(=O)O)C1c1cccc(Cl)c1.
What is the InChIKey of 3-(3-chlorophenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The InChIKey is GUGDXZPKLKZBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO3/c1-19-15(10-5-4-6-11(18)9-10)14(17(21)22)12-7-2-3-8-13(12)16(19)20/h2-9,14-15H,1H3,(H,21,22).
What are the key properties of 3-(3-chlorophenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
3-(3-chlorophenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid has a molecular weight of 315.76 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is sourced from PubChem (CID 4179672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).