2-(5-methyl-1-oxo-3,4-dihydroisoquinolin-2-yl)acetic acid

C12H13NO3 — CID 82127421

IUPAC2-(5-methyl-1-oxo-3,4-dihydroisoquinolin-2-yl)acetic acid
SMILESCc1cccc2c1CCN(CC(=O)O)C2=O
InChIInChI=1S/C12H13NO3/c1-8-3-2-4-10-9(8)5-6-13(12(10)16)7-11(14)15/h2-4H,5-7H2,1H3,(H,14,15)
InChIKeyDBOKNKPWSLIEDT-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.08
Rot. Bonds2

About 2-(5-methyl-1-oxo-3,4-dihydroisoquinolin-2-yl)acetic acid

2-(5-methyl-1-oxo-3,4-dihydroisoquinolin-2-yl)acetic acid (PubChem CID 82127421) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 2-(5-methyl-1-oxo-3,4-dihydroisoquinolin-2-yl)acetic acid.

Molecular Properties

Compound Name2-(5-methyl-1-oxo-3,4-dihydroisoquinolin-2-yl)acetic acid
PubChem CID82127421
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name2-(5-methyl-1-oxo-3,4-dihydroisoquinolin-2-yl)acetic acid
SMILESCc1cccc2c1CCN(CC(=O)O)C2=O
InChIInChI=1S/C12H13NO3/c1-8-3-2-4-10-9(8)5-6-13(12(10)16)7-11(14)15/h2-4H,5-7H2,1H3,(H,14,15)
InChIKeyDBOKNKPWSLIEDT-UHFFFAOYSA-N
XLogP1.08
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-(5-methyl-1-oxo-3,4-dihydroisoquinolin-2-yl)acetic 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-(5-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)acetic acid
CID 82127963
2-(6-hydroxy-1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)acetic acid
CID 115040649
2-(2-aminoethyl)-6-methyl-4,5-dihydro-3H-2-benzazepin-1-one
CID 115030886
2-(5,8-difluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)acetic acid
CID 82279707
2-(7-chloro-3-oxo-1H-isoindol-2-yl)acetic acid
CID 115035224
2-ethyl-5-hydroxy-3,4-dihydroisoquinolin-1-one
CID 71778155
2-(7-ethyl-1-oxo-3,4-dihydroisoquinolin-2-yl)acetic acid
CID 82055331
2-[(2-methylphenyl)methyl]-5-phenylmethoxy-3,4-dihydroisoquinolin-1-one
CID 2152225
2-(4-ethoxy-2,3-dihydroindol-1-yl)acetic acid
CID 121202435
2-(1-methyl-4-oxo-7,8-dihydro-6H-pyrazolo[4,5-c]azepin-5-yl)acetic acid
CID 86820448
2-(4-oxo-7,8-dihydro-6H-thieno[3,2-c]azepin-5-yl)acetic acid
CID 50990565
1,8-dimethyl-9,10-dihydrophenanthrene
CID 142741487

Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-1-oxo-3,4-dihydroisoquinolin-2-yl)acetic acid?
The IUPAC name of 2-(5-methyl-1-oxo-3,4-dihydroisoquinolin-2-yl)acetic acid (CID 82127421) is 2-(5-methyl-1-oxo-3,4-dihydroisoquinolin-2-yl)acetic acid.
What is the SMILES notation for 2-(5-methyl-1-oxo-3,4-dihydroisoquinolin-2-yl)acetic acid?
The canonical SMILES for 2-(5-methyl-1-oxo-3,4-dihydroisoquinolin-2-yl)acetic acid is Cc1cccc2c1CCN(CC(=O)O)C2=O.
What is the InChIKey of 2-(5-methyl-1-oxo-3,4-dihydroisoquinolin-2-yl)acetic acid?
The InChIKey is DBOKNKPWSLIEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-8-3-2-4-10-9(8)5-6-13(12(10)16)7-11(14)15/h2-4H,5-7H2,1H3,(H,14,15).
What are the key properties of 2-(5-methyl-1-oxo-3,4-dihydroisoquinolin-2-yl)acetic acid?
2-(5-methyl-1-oxo-3,4-dihydroisoquinolin-2-yl)acetic acid has a molecular weight of 219.24 g/mol, XLogP of 1.08, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-1-oxo-3,4-dihydroisoquinolin-2-yl)acetic acid is sourced from PubChem (CID 82127421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).