1-oxo-2-phenylisoquinoline-4-carboxylic acid

C16H11NO3 — CID 1487869

IUPAC1-oxo-2-phenylisoquinoline-4-carboxylic acid
SMILESO=C(O)c1cn(-c2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C16H11NO3/c18-15-13-9-5-4-8-12(13)14(16(19)20)10-17(15)11-6-2-1-3-7-11/h1-10H,(H,19,20)
InChIKeyBALOZOOEIKLLSQ-UHFFFAOYSA-N
MW265.27 g/mol
LogP2.69
Rot. Bonds2

About 1-oxo-2-phenylisoquinoline-4-carboxylic acid

1-oxo-2-phenylisoquinoline-4-carboxylic acid (PubChem CID 1487869) has the molecular formula C16H11NO3 and a molecular weight of 265.27 g/mol. Its IUPAC name is 1-oxo-2-phenylisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name1-oxo-2-phenylisoquinoline-4-carboxylic acid
PubChem CID1487869
Molecular FormulaC16H11NO3
Molecular Weight265.27 g/mol
Exact Mass265.07
IUPAC Name1-oxo-2-phenylisoquinoline-4-carboxylic acid
SMILESO=C(O)c1cn(-c2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C16H11NO3/c18-15-13-9-5-4-8-12(13)14(16(19)20)10-17(15)11-6-2-1-3-7-11/h1-10H,(H,19,20)
InChIKeyBALOZOOEIKLLSQ-UHFFFAOYSA-N
XLogP2.69
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-oxo-2-phenylisoquinoline-4-carboxylic acid?
The IUPAC name of 1-oxo-2-phenylisoquinoline-4-carboxylic acid (CID 1487869) is 1-oxo-2-phenylisoquinoline-4-carboxylic acid.
What is the SMILES notation for 1-oxo-2-phenylisoquinoline-4-carboxylic acid?
The canonical SMILES for 1-oxo-2-phenylisoquinoline-4-carboxylic acid is O=C(O)c1cn(-c2ccccc2)c(=O)c2ccccc12.
What is the InChIKey of 1-oxo-2-phenylisoquinoline-4-carboxylic acid?
The InChIKey is BALOZOOEIKLLSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO3/c18-15-13-9-5-4-8-12(13)14(16(19)20)10-17(15)11-6-2-1-3-7-11/h1-10H,(H,19,20).
What are the key properties of 1-oxo-2-phenylisoquinoline-4-carboxylic acid?
1-oxo-2-phenylisoquinoline-4-carboxylic acid has a molecular weight of 265.27 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-2-phenylisoquinoline-4-carboxylic acid is sourced from PubChem (CID 1487869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).