4-phenylisoquinoline-3-carboxylic acid

C16H11NO2 — CID 54415243

IUPAC4-phenylisoquinoline-3-carboxylic acid
SMILESO=C(O)c1ncc2ccccc2c1-c1ccccc1
InChIInChI=1S/C16H11NO2/c18-16(19)15-14(11-6-2-1-3-7-11)13-9-5-4-8-12(13)10-17-15/h1-10H,(H,18,19)
InChIKeyVWYCPVJURKLYIQ-UHFFFAOYSA-N
MW249.27 g/mol
LogP3.60
Rot. Bonds2

About 4-phenylisoquinoline-3-carboxylic acid

4-phenylisoquinoline-3-carboxylic acid (PubChem CID 54415243) has the molecular formula C16H11NO2 and a molecular weight of 249.27 g/mol. Its IUPAC name is 4-phenylisoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name4-phenylisoquinoline-3-carboxylic acid
PubChem CID54415243
Molecular FormulaC16H11NO2
Molecular Weight249.27 g/mol
Exact Mass249.08
IUPAC Name4-phenylisoquinoline-3-carboxylic acid
SMILESO=C(O)c1ncc2ccccc2c1-c1ccccc1
InChIInChI=1S/C16H11NO2/c18-16(19)15-14(11-6-2-1-3-7-11)13-9-5-4-8-12(13)10-17-15/h1-10H,(H,18,19)
InChIKeyVWYCPVJURKLYIQ-UHFFFAOYSA-N
XLogP3.60
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-phenylisoquinoline-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 4-phenylisoquinoline-3-carboxylic acid?
The IUPAC name of 4-phenylisoquinoline-3-carboxylic acid (CID 54415243) is 4-phenylisoquinoline-3-carboxylic acid.
What is the SMILES notation for 4-phenylisoquinoline-3-carboxylic acid?
The canonical SMILES for 4-phenylisoquinoline-3-carboxylic acid is O=C(O)c1ncc2ccccc2c1-c1ccccc1.
What is the InChIKey of 4-phenylisoquinoline-3-carboxylic acid?
The InChIKey is VWYCPVJURKLYIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO2/c18-16(19)15-14(11-6-2-1-3-7-11)13-9-5-4-8-12(13)10-17-15/h1-10H,(H,18,19).
What are the key properties of 4-phenylisoquinoline-3-carboxylic acid?
4-phenylisoquinoline-3-carboxylic acid has a molecular weight of 249.27 g/mol, XLogP of 3.60, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylisoquinoline-3-carboxylic acid is sourced from PubChem (CID 54415243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).