2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C12H13NO3 — CID 3305179

IUPAC2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCC(=O)N1Cc2ccccc2CC1C(=O)O
InChIInChI=1S/C12H13NO3/c1-8(14)13-7-10-5-3-2-4-9(10)6-11(13)12(15)16/h2-5,11H,6-7H2,1H3,(H,15,16)
InChIKeyCNBQGXOEOOVTPA-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.04
Rot. Bonds1

About 2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 3305179) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID3305179
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCC(=O)N1Cc2ccccc2CC1C(=O)O
InChIInChI=1S/C12H13NO3/c1-8(14)13-7-10-5-3-2-4-9(10)6-11(13)12(15)16/h2-5,11H,6-7H2,1H3,(H,15,16)
InChIKeyCNBQGXOEOOVTPA-UHFFFAOYSA-N
XLogP1.04
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 ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-acetyl-3,4-dihydro-1H-isoquinoline-3-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

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of 2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 3305179) is 2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is CC(=O)N1Cc2ccccc2CC1C(=O)O.
What is the InChIKey of 2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is CNBQGXOEOOVTPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-8(14)13-7-10-5-3-2-4-9(10)6-11(13)12(15)16/h2-5,11H,6-7H2,1H3,(H,15,16).
What are the key properties of 2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 219.24 g/mol, XLogP of 1.04, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 3305179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).