3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)benzoic acid

C15H15NO4 — CID 123424096

IUPAC3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)benzoic acid
SMILESO=C(O)c1cccc(-n2c(O)c3c(c2O)CCCC3)c1
InChIInChI=1S/C15H15NO4/c17-13-11-6-1-2-7-12(11)14(18)16(13)10-5-3-4-9(8-10)15(19)20/h3-5,8,17-18H,1-2,6-7H2,(H,19,20)
InChIKeyQSJYBILXYDBFNY-UHFFFAOYSA-N
MW273.29 g/mol
LogP2.47
Rot. Bonds2

About 3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)benzoic acid

3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)benzoic acid (PubChem CID 123424096) has the molecular formula C15H15NO4 and a molecular weight of 273.29 g/mol. Its IUPAC name is 3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)benzoic acid.

Molecular Properties

Compound Name3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)benzoic acid
PubChem CID123424096
Molecular FormulaC15H15NO4
Molecular Weight273.29 g/mol
Exact Mass273.10
IUPAC Name3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)benzoic acid
SMILESO=C(O)c1cccc(-n2c(O)c3c(c2O)CCCC3)c1
InChIInChI=1S/C15H15NO4/c17-13-11-6-1-2-7-12(11)14(18)16(13)10-5-3-4-9(8-10)15(19)20/h3-5,8,17-18H,1-2,6-7H2,(H,19,20)
InChIKeyQSJYBILXYDBFNY-UHFFFAOYSA-N
XLogP2.47
TPSA82.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2,5-dimethyl-1H-pyrrol-1-yl)benzoic acid
CID 213329
3-(2-Methyl-5-phenyl-1H-pyrrol-1-yl)benzoic acid
CID 213330
3-(2,5-Dimethyl-1H-pyrrol-1-yl)-2-methylbenzoic acid
CID 776834
3-[2-(2-carboxyethyl)-5-(4-methylphenyl)-1H-pyrrol-1-yl]benzoic acid
CID 954343
3-[2-(2-carboxyethyl)-5-phenyl-1H-pyrrol-1-yl]benzoic acid
CID 954366
5-(2,5-dimethylpyrrol-1-yl)-2-[4-[(E)-3-hydroxy-3-oxo-prop-1-enyl]phenyl]benzoic acid
CID 46227794
2-[4-(2-Carboxyethyl)phenyl]-5-(2,5-dimethylpyrrol-1-yl)benzoic acid
CID 46227796
5-(2,5-Dimethylpyrrol-1-yl)-2-phenyl-benzoic acid
CID 46227793
1-(3-Carboxyphenyl)-2-phenyl-4,5,6,7-tetrahydroindole
CID 12270273
2-(2-Carboxyethyl)-5-(2,5-dimethylpyrrol-1-yl)benzoic acid
CID 71719380
2-(2-Fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 123175013
2-(4-Fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 123536853

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)benzoic acid?
The IUPAC name of 3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)benzoic acid (CID 123424096) is 3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)benzoic acid.
What is the SMILES notation for 3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)benzoic acid?
The canonical SMILES for 3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)benzoic acid is O=C(O)c1cccc(-n2c(O)c3c(c2O)CCCC3)c1.
What is the InChIKey of 3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)benzoic acid?
The InChIKey is QSJYBILXYDBFNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4/c17-13-11-6-1-2-7-12(11)14(18)16(13)10-5-3-4-9(8-10)15(19)20/h3-5,8,17-18H,1-2,6-7H2,(H,19,20).
What are the key properties of 3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)benzoic acid?
3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)benzoic acid has a molecular weight of 273.29 g/mol, XLogP of 2.47, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)benzoic acid is sourced from PubChem (CID 123424096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).