3-(5-hydroxy-1-oxo-2H-isoquinolin-4-yl)benzoic acid

C16H11NO4 — CID 71375590

IUPAC3-(5-hydroxy-1-oxo-2H-isoquinolin-4-yl)benzoic acid
SMILESO=C(O)c1cccc(-c2c[nH]c(=O)c3cccc(O)c23)c1
InChIInChI=1S/C16H11NO4/c18-13-6-2-5-11-14(13)12(8-17-15(11)19)9-3-1-4-10(7-9)16(20)21/h1-8,18H,(H,17,19)(H,20,21)
InChIKeyMOKJFVOIBFEAGG-UHFFFAOYSA-N
MW281.27 g/mol
LogP2.60
Rot. Bonds2

About 3-(5-hydroxy-1-oxo-2H-isoquinolin-4-yl)benzoic acid

3-(5-hydroxy-1-oxo-2H-isoquinolin-4-yl)benzoic acid (PubChem CID 71375590) has the molecular formula C16H11NO4 and a molecular weight of 281.27 g/mol. Its IUPAC name is 3-(5-hydroxy-1-oxo-2H-isoquinolin-4-yl)benzoic acid.

Molecular Properties

Compound Name3-(5-hydroxy-1-oxo-2H-isoquinolin-4-yl)benzoic acid
PubChem CID71375590
Molecular FormulaC16H11NO4
Molecular Weight281.27 g/mol
Exact Mass281.07
IUPAC Name3-(5-hydroxy-1-oxo-2H-isoquinolin-4-yl)benzoic acid
SMILESO=C(O)c1cccc(-c2c[nH]c(=O)c3cccc(O)c23)c1
InChIInChI=1S/C16H11NO4/c18-13-6-2-5-11-14(13)12(8-17-15(11)19)9-3-1-4-10(7-9)16(20)21/h1-8,18H,(H,17,19)(H,20,21)
InChIKeyMOKJFVOIBFEAGG-UHFFFAOYSA-N
XLogP2.60
TPSA90.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-(5-hydroxy-1-oxo-2H-isoquinolin-4-yl)benzoic acid
CID 71375604
5-hydroxy-4-(4-hydroxyphenyl)-2H-isoquinolin-1-one
CID 71375584
5-hydroxy-4-[4-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one
CID 71375592
3-(2-hydroxyphenyl)benzoic acid;hydrochloride
CID 174448662
5-hydroxy-4-[4-[[(4-hydroxyphenyl)methylamino]methyl]phenyl]-2H-isoquinolin-1-one
CID 58685597
3-[3-(3-carboxyphenyl)phenyl]benzoic acid
CID 12023925
4-[3-[(dipropylamino)methyl]-4-methoxyphenyl]-5-hydroxy-2H-isoquinolin-1-one
CID 23077396
4-[3-amino-4-[2-[ethyl(methyl)amino]ethyl]phenyl]-5-hydroxy-2H-isoquinolin-1-one
CID 142950367
3-(3-fluorophenyl)-1H-indole-6-carboxylic acid
CID 59625885
5-(3-methylsulfanylphenyl)-6-oxo-1H-pyridine-3-carboxylic acid
CID 53223311
3-(3-methylphenyl)-1H-indole-5-carboxylic acid
CID 171776998
5-(3-carboxyphenyl)-2-hydroxybenzoic acid
CID 102139788

Frequently Asked Questions

What is the IUPAC name of 3-(5-hydroxy-1-oxo-2H-isoquinolin-4-yl)benzoic acid?
The IUPAC name of 3-(5-hydroxy-1-oxo-2H-isoquinolin-4-yl)benzoic acid (CID 71375590) is 3-(5-hydroxy-1-oxo-2H-isoquinolin-4-yl)benzoic acid.
What is the SMILES notation for 3-(5-hydroxy-1-oxo-2H-isoquinolin-4-yl)benzoic acid?
The canonical SMILES for 3-(5-hydroxy-1-oxo-2H-isoquinolin-4-yl)benzoic acid is O=C(O)c1cccc(-c2c[nH]c(=O)c3cccc(O)c23)c1.
What is the InChIKey of 3-(5-hydroxy-1-oxo-2H-isoquinolin-4-yl)benzoic acid?
The InChIKey is MOKJFVOIBFEAGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO4/c18-13-6-2-5-11-14(13)12(8-17-15(11)19)9-3-1-4-10(7-9)16(20)21/h1-8,18H,(H,17,19)(H,20,21).
What are the key properties of 3-(5-hydroxy-1-oxo-2H-isoquinolin-4-yl)benzoic acid?
3-(5-hydroxy-1-oxo-2H-isoquinolin-4-yl)benzoic acid has a molecular weight of 281.27 g/mol, XLogP of 2.60, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-hydroxy-1-oxo-2H-isoquinolin-4-yl)benzoic acid is sourced from PubChem (CID 71375590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).