3-methyl-6-oxo-2-phenylisoquinoline-4-carboxylic acid

C17H13NO3 — CID 68721155

IUPAC3-methyl-6-oxo-2-phenylisoquinoline-4-carboxylic acid
SMILESCc1c(C(=O)O)c2cc(=O)ccc-2cn1-c1ccccc1
InChIInChI=1S/C17H13NO3/c1-11-16(17(20)21)15-9-14(19)8-7-12(15)10-18(11)13-5-3-2-4-6-13/h2-10H,1H3,(H,20,21)
InChIKeyKXAVEVPYVDSZRO-UHFFFAOYSA-N
MW279.30 g/mol
LogP2.95
Rot. Bonds2

About 3-methyl-6-oxo-2-phenylisoquinoline-4-carboxylic acid

3-methyl-6-oxo-2-phenylisoquinoline-4-carboxylic acid (PubChem CID 68721155) has the molecular formula C17H13NO3 and a molecular weight of 279.30 g/mol. Its IUPAC name is 3-methyl-6-oxo-2-phenylisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name3-methyl-6-oxo-2-phenylisoquinoline-4-carboxylic acid
PubChem CID68721155
Molecular FormulaC17H13NO3
Molecular Weight279.30 g/mol
Exact Mass279.09
IUPAC Name3-methyl-6-oxo-2-phenylisoquinoline-4-carboxylic acid
SMILESCc1c(C(=O)O)c2cc(=O)ccc-2cn1-c1ccccc1
InChIInChI=1S/C17H13NO3/c1-11-16(17(20)21)15-9-14(19)8-7-12(15)10-18(11)13-5-3-2-4-6-13/h2-10H,1H3,(H,20,21)
InChIKeyKXAVEVPYVDSZRO-UHFFFAOYSA-N
XLogP2.95
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-oxo-2-phenylisoquinoline-4-carboxylic acid?
The IUPAC name of 3-methyl-6-oxo-2-phenylisoquinoline-4-carboxylic acid (CID 68721155) is 3-methyl-6-oxo-2-phenylisoquinoline-4-carboxylic acid.
What is the SMILES notation for 3-methyl-6-oxo-2-phenylisoquinoline-4-carboxylic acid?
The canonical SMILES for 3-methyl-6-oxo-2-phenylisoquinoline-4-carboxylic acid is Cc1c(C(=O)O)c2cc(=O)ccc-2cn1-c1ccccc1.
What is the InChIKey of 3-methyl-6-oxo-2-phenylisoquinoline-4-carboxylic acid?
The InChIKey is KXAVEVPYVDSZRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO3/c1-11-16(17(20)21)15-9-14(19)8-7-12(15)10-18(11)13-5-3-2-4-6-13/h2-10H,1H3,(H,20,21).
What are the key properties of 3-methyl-6-oxo-2-phenylisoquinoline-4-carboxylic acid?
3-methyl-6-oxo-2-phenylisoquinoline-4-carboxylic acid has a molecular weight of 279.30 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-oxo-2-phenylisoquinoline-4-carboxylic acid is sourced from PubChem (CID 68721155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).