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

C15H15NO4 — CID 123331772

IUPAC4-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)benzoic acid
SMILESO=C(O)c1ccc(-n2c(O)c3c(c2O)CCCC3)cc1
InChIInChI=1S/C15H15NO4/c17-13-11-3-1-2-4-12(11)14(18)16(13)10-7-5-9(6-8-10)15(19)20/h5-8,17-18H,1-4H2,(H,19,20)
InChIKeyNMYBINOGJHDXJJ-UHFFFAOYSA-N
MW273.29 g/mol
LogP2.47
Rot. Bonds2

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

4-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)benzoic acid (PubChem CID 123331772) has the molecular formula C15H15NO4 and a molecular weight of 273.29 g/mol. Its IUPAC name is 4-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)benzoic acid.

Molecular Properties

Compound Name4-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)benzoic acid
PubChem CID123331772
Molecular FormulaC15H15NO4
Molecular Weight273.29 g/mol
Exact Mass273.10
IUPAC Name4-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)benzoic acid
SMILESO=C(O)c1ccc(-n2c(O)c3c(c2O)CCCC3)cc1
InChIInChI=1S/C15H15NO4/c17-13-11-3-1-2-4-12(11)14(18)16(13)10-7-5-9(6-8-10)15(19)20/h5-8,17-18H,1-4H2,(H,19,20)
InChIKeyNMYBINOGJHDXJJ-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

4-(2,5-Dimethyl-1H-pyrrol-1-yl)benzoic acid
CID 459078
Benzoic acid, p-(2-methyl-5-phenylpyrrol-1-yl)-
CID 213331
4-[2-(2-carboxyethyl)-5-phenyl-1H-pyrrol-1-yl]benzoic acid
CID 954365
4-(2,5-dimethylpyrrol-1-yl)phthalic Acid
CID 3534454
4-[2-(2-carboxyethyl)-5-(4-methylphenyl)-1H-pyrrol-1-yl]benzoic acid
CID 894007
4-(2-Methyl-4,5,6,7-tetrahydroindol-1-yl)benzoic acid
CID 20887639
4-(2-phenyl-4,5,6,7-tetrahydro-1H-indol-1-yl)benzoic acid
CID 6623370
4-(2-Methyl-3-phenyl-4,5,6,7-tetrahydroindol-1-yl)benzoic acid
CID 5224761
(2,5-Dihydroxypyrrol-1-yl) 4-azidobenzoate
CID 136133759
4-[2-(2-carboxyethyl)-5-(4-fluorophenyl)-1H-pyrrol-1-yl]benzoic acid
CID 1312853
3-(2,5-Dihydroxypyrrol-1-yl)-2-fluorobenzoic acid
CID 91493541
4-(2,5-dimethyl-4,5,6,7-tetrahydro-1H-indol-1-yl)benzoic acid
CID 20887646

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)benzoic acid?
The IUPAC name of 4-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)benzoic acid (CID 123331772) is 4-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)benzoic acid.
What is the SMILES notation for 4-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)benzoic acid?
The canonical SMILES for 4-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)benzoic acid is O=C(O)c1ccc(-n2c(O)c3c(c2O)CCCC3)cc1.
What is the InChIKey of 4-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)benzoic acid?
The InChIKey is NMYBINOGJHDXJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4/c17-13-11-3-1-2-4-12(11)14(18)16(13)10-7-5-9(6-8-10)15(19)20/h5-8,17-18H,1-4H2,(H,19,20).
What are the key properties of 4-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)benzoic acid?
4-(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 4-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)benzoic acid is sourced from PubChem (CID 123331772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).