1-oxo-2-prop-2-enyl-3,4-dihydroisoquinoline-3-carboxylic acid

C13H13NO3 — CID 82363873

IUPAC1-oxo-2-prop-2-enyl-3,4-dihydroisoquinoline-3-carboxylic acid
SMILESC=CCN1C(=O)c2ccccc2CC1C(=O)O
InChIInChI=1S/C13H13NO3/c1-2-7-14-11(13(16)17)8-9-5-3-4-6-10(9)12(14)15/h2-6,11H,1,7-8H2,(H,16,17)
InChIKeyBYUGRFCAUSVERQ-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.32
Rot. Bonds3

About 1-oxo-2-prop-2-enyl-3,4-dihydroisoquinoline-3-carboxylic acid

1-oxo-2-prop-2-enyl-3,4-dihydroisoquinoline-3-carboxylic acid (PubChem CID 82363873) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 1-oxo-2-prop-2-enyl-3,4-dihydroisoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-oxo-2-prop-2-enyl-3,4-dihydroisoquinoline-3-carboxylic acid
PubChem CID82363873
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name1-oxo-2-prop-2-enyl-3,4-dihydroisoquinoline-3-carboxylic acid
SMILESC=CCN1C(=O)c2ccccc2CC1C(=O)O
InChIInChI=1S/C13H13NO3/c1-2-7-14-11(13(16)17)8-9-5-3-4-6-10(9)12(14)15/h2-6,11H,1,7-8H2,(H,16,17)
InChIKeyBYUGRFCAUSVERQ-UHFFFAOYSA-N
XLogP1.32
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-oxo-2-prop-2-enyl-3,4-dihydroisoquinoline-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 1-oxo-2-prop-2-enyl-3,4-dihydroisoquinoline-3-carboxylic acid?
The IUPAC name of 1-oxo-2-prop-2-enyl-3,4-dihydroisoquinoline-3-carboxylic acid (CID 82363873) is 1-oxo-2-prop-2-enyl-3,4-dihydroisoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-oxo-2-prop-2-enyl-3,4-dihydroisoquinoline-3-carboxylic acid?
The canonical SMILES for 1-oxo-2-prop-2-enyl-3,4-dihydroisoquinoline-3-carboxylic acid is C=CCN1C(=O)c2ccccc2CC1C(=O)O.
What is the InChIKey of 1-oxo-2-prop-2-enyl-3,4-dihydroisoquinoline-3-carboxylic acid?
The InChIKey is BYUGRFCAUSVERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-2-7-14-11(13(16)17)8-9-5-3-4-6-10(9)12(14)15/h2-6,11H,1,7-8H2,(H,16,17).
What are the key properties of 1-oxo-2-prop-2-enyl-3,4-dihydroisoquinoline-3-carboxylic acid?
1-oxo-2-prop-2-enyl-3,4-dihydroisoquinoline-3-carboxylic acid has a molecular weight of 231.25 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-2-prop-2-enyl-3,4-dihydroisoquinoline-3-carboxylic acid is sourced from PubChem (CID 82363873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).