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

C17H15NO3 — CID 10588897

IUPAC2-(4-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-3-carboxylic acid
SMILESCc1ccc(N2C(=O)c3ccccc3CC2C(=O)O)cc1
InChIInChI=1S/C17H15NO3/c1-11-6-8-13(9-7-11)18-15(17(20)21)10-12-4-2-3-5-14(12)16(18)19/h2-9,15H,10H2,1H3,(H,20,21)
InChIKeyMGKXWWIRMCJPQL-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.65
Rot. Bonds2

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

2-(4-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-3-carboxylic acid (PubChem CID 10588897) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is 2-(4-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-(4-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-3-carboxylic acid
PubChem CID10588897
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Name2-(4-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-3-carboxylic acid
SMILESCc1ccc(N2C(=O)c3ccccc3CC2C(=O)O)cc1
InChIInChI=1S/C17H15NO3/c1-11-6-8-13(9-7-11)18-15(17(20)21)10-12-4-2-3-5-14(12)16(18)19/h2-9,15H,10H2,1H3,(H,20,21)
InChIKeyMGKXWWIRMCJPQL-UHFFFAOYSA-N
XLogP2.65
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-iodo-1-oxo-3,4-dihydroisoquinoline-3-carboxylic acid
CID 87577811
2-(4-methylphenyl)-3-(3-oxo-1,2-dihydroinden-2-yl)-3H-isoindol-1-one
CID 132597816
1-oxo-2-prop-2-enyl-3,4-dihydroisoquinoline-3-carboxylic acid
CID 82363873
1-(4-propan-2-ylphenyl)-2,3-dihydroindole-2-carboxylic acid
CID 151895326
2-(4-methylphenyl)-3H-isoindol-1-one
CID 2836108
2-(4-methylphenyl)-3-oxo-1H-isoindole-1-carboxamide
CID 11644682
3-methyl-1,2,4,5-tetrahydro-3-benzazepine-4-carboxylic acid
CID 83882436
1-[(1,3-dioxoisoindol-2-yl)methyl]-2,3-dihydroindole-2-carboxylic acid
CID 130684080
2-(4-methylphenyl)-3-phenyl-3,5,10,10a-tetrahydroimidazo[1,5-b]isoquinolin-1-one
CID 3825974
3-(4-methylphenyl)-2-phenyl-1,2-dihydroquinazolin-4-one
CID 3112058
(2S)-3-(4-methylphenyl)-2-phenyl-1,2-dihydroquinazolin-4-one
CID 7331947
(2S)-1-(4-methylphenyl)pyrrolidine-2-carboxylic acid
CID 131562941

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-3-carboxylic acid?
The IUPAC name of 2-(4-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-3-carboxylic acid (CID 10588897) is 2-(4-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-(4-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-3-carboxylic acid?
The canonical SMILES for 2-(4-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-3-carboxylic acid is Cc1ccc(N2C(=O)c3ccccc3CC2C(=O)O)cc1.
What is the InChIKey of 2-(4-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-3-carboxylic acid?
The InChIKey is MGKXWWIRMCJPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3/c1-11-6-8-13(9-7-11)18-15(17(20)21)10-12-4-2-3-5-14(12)16(18)19/h2-9,15H,10H2,1H3,(H,20,21).
What are the key properties of 2-(4-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-3-carboxylic acid?
2-(4-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-3-carboxylic acid has a molecular weight of 281.31 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-3-carboxylic acid is sourced from PubChem (CID 10588897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).