2,3-dimethyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

C12H13NO3 — CID 82579599

IUPAC2,3-dimethyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCC1C(C(=O)O)c2ccccc2C(=O)N1C
InChIInChI=1S/C12H13NO3/c1-7-10(12(15)16)8-5-3-4-6-9(8)11(14)13(7)2/h3-7,10H,1-2H3,(H,15,16)
InChIKeyIXIOSQUUMVQEKG-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.33
Rot. Bonds1

About 2,3-dimethyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

2,3-dimethyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (PubChem CID 82579599) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 2,3-dimethyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2,3-dimethyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
PubChem CID82579599
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name2,3-dimethyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCC1C(C(=O)O)c2ccccc2C(=O)N1C
InChIInChI=1S/C12H13NO3/c1-7-10(12(15)16)8-5-3-4-6-9(8)11(14)13(7)2/h3-7,10H,1-2H3,(H,15,16)
InChIKeyIXIOSQUUMVQEKG-UHFFFAOYSA-N
XLogP1.33
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2,3-dimethyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-methyl-1-oxo-3-propan-2-yl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 82579601
(3S,4R)-3-(2-chlorophenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 94071375
2-(2-methoxyethyl)-3-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 82579663
2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 3566554
(3S,4S)-3-(2,4-dichlorophenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 125369939
ethane;2,3,4,5-tetramethyl-4,5-dihydro-3H-2-benzazepin-1-one
CID 91409166
2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 86767718
(3S,4S)-3-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 87988059
2-[[4-(dimethylamino)phenyl]methyl]-3-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 110457512
(3S,4R)-2-methyl-1-oxo-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxylic acid
CID 10833023
2-methyl-1a,7b-dihydro-1H-cyclopropa[c]isoquinolin-3-one
CID 121006099
(3S,4R)-2,3-dimethyl-1-oxo-3-phenyl-4H-isoquinoline-4-carboxylic acid
CID 101416255

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The IUPAC name of 2,3-dimethyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (CID 82579599) is 2,3-dimethyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.
What is the SMILES notation for 2,3-dimethyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The canonical SMILES for 2,3-dimethyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is CC1C(C(=O)O)c2ccccc2C(=O)N1C.
What is the InChIKey of 2,3-dimethyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The InChIKey is IXIOSQUUMVQEKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-7-10(12(15)16)8-5-3-4-6-9(8)11(14)13(7)2/h3-7,10H,1-2H3,(H,15,16).
What are the key properties of 2,3-dimethyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
2,3-dimethyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid has a molecular weight of 219.24 g/mol, XLogP of 1.33, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is sourced from PubChem (CID 82579599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).