3-phenylisoquinoline-1-carboxylic acid

C16H11NO2 — CID 13336383

IUPAC3-phenylisoquinoline-1-carboxylic acid
SMILESO=C(O)c1nc(-c2ccccc2)cc2ccccc12
InChIInChI=1S/C16H11NO2/c18-16(19)15-13-9-5-4-8-12(13)10-14(17-15)11-6-2-1-3-7-11/h1-10H,(H,18,19)
InChIKeyOBIWFVGKXKGAEW-UHFFFAOYSA-N
MW249.27 g/mol
LogP3.60
Rot. Bonds2

About 3-phenylisoquinoline-1-carboxylic acid

3-phenylisoquinoline-1-carboxylic acid (PubChem CID 13336383) has the molecular formula C16H11NO2 and a molecular weight of 249.27 g/mol. Its IUPAC name is 3-phenylisoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name3-phenylisoquinoline-1-carboxylic acid
PubChem CID13336383
Molecular FormulaC16H11NO2
Molecular Weight249.27 g/mol
Exact Mass249.08
IUPAC Name3-phenylisoquinoline-1-carboxylic acid
SMILESO=C(O)c1nc(-c2ccccc2)cc2ccccc12
InChIInChI=1S/C16H11NO2/c18-16(19)15-13-9-5-4-8-12(13)10-14(17-15)11-6-2-1-3-7-11/h1-10H,(H,18,19)
InChIKeyOBIWFVGKXKGAEW-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

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Related Compounds

3-phenyl-1-[(3-phenylisoquinolin-1-yl)methyl]isoquinoline
CID 170983853
1-methyl-3-phenylisoquinoline
CID 10376139
4-QUINOLINECARBOXYLIC ACID, 2-PHENYL-, SODIUM SALT (1:1)
CID 167996008
europium;2-phenylquinoline-4-carboxylic acid
CID 87730786
3-methyl-6-phenylpyridine-2-carboxylic acid
CID 71435914
3-benzoyloxyisoquinoline-1-carboxylic acid
CID 151013218
oxo-bis[(3-phenylisoquinolin-1-yl)oxy]phosphanium
CID 174924369
bis(cyclopentane);bis(2-phenylquinoline-4-carboxylic acid);titanium(2+)
CID 135850214
1-(difluoromethyl)-3-phenylisoquinoline
CID 158150441
4-phenylisoquinoline-3-carboxylic acid
CID 54415243
2-phenylquinoline-4-carboxylic acid;prop-1-ene
CID 143187114
1-(3-phenylisoquinolin-1-yl)-1,3-di(propan-2-yl)urea
CID 50906925

Frequently Asked Questions

What is the IUPAC name of 3-phenylisoquinoline-1-carboxylic acid?
The IUPAC name of 3-phenylisoquinoline-1-carboxylic acid (CID 13336383) is 3-phenylisoquinoline-1-carboxylic acid.
What is the SMILES notation for 3-phenylisoquinoline-1-carboxylic acid?
The canonical SMILES for 3-phenylisoquinoline-1-carboxylic acid is O=C(O)c1nc(-c2ccccc2)cc2ccccc12.
What is the InChIKey of 3-phenylisoquinoline-1-carboxylic acid?
The InChIKey is OBIWFVGKXKGAEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO2/c18-16(19)15-13-9-5-4-8-12(13)10-14(17-15)11-6-2-1-3-7-11/h1-10H,(H,18,19).
What are the key properties of 3-phenylisoquinoline-1-carboxylic acid?
3-phenylisoquinoline-1-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 3-phenylisoquinoline-1-carboxylic acid is sourced from PubChem (CID 13336383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).