3-(1,3-dihydroisoindol-2-yl)benzoic acid

C15H13NO2 — CID 937745

IUPAC3-(1,3-dihydroisoindol-2-yl)benzoic acid
SMILESO=C(O)c1cccc(N2Cc3ccccc3C2)c1
InChIInChI=1S/C15H13NO2/c17-15(18)11-6-3-7-14(8-11)16-9-12-4-1-2-5-13(12)10-16/h1-8H,9-10H2,(H,17,18)
InChIKeyOPNQQNYLEULRRV-UHFFFAOYSA-N
MW239.27 g/mol
LogP2.90
Rot. Bonds2

About 3-(1,3-dihydroisoindol-2-yl)benzoic acid

3-(1,3-dihydroisoindol-2-yl)benzoic acid (PubChem CID 937745) has the molecular formula C15H13NO2 and a molecular weight of 239.27 g/mol. Its IUPAC name is 3-(1,3-dihydroisoindol-2-yl)benzoic acid.

Molecular Properties

Compound Name3-(1,3-dihydroisoindol-2-yl)benzoic acid
PubChem CID937745
Molecular FormulaC15H13NO2
Molecular Weight239.27 g/mol
Exact Mass239.09
IUPAC Name3-(1,3-dihydroisoindol-2-yl)benzoic acid
SMILESO=C(O)c1cccc(N2Cc3ccccc3C2)c1
InChIInChI=1S/C15H13NO2/c17-15(18)11-6-3-7-14(8-11)16-9-12-4-1-2-5-13(12)10-16/h1-8H,9-10H2,(H,17,18)
InChIKeyOPNQQNYLEULRRV-UHFFFAOYSA-N
XLogP2.90
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[6-(1,3-dihydroisoindol-2-yl)-1,3-benzoxazol-2-yl]benzoic acid
CID 11631767
3-(1,3-dihydroisoindol-2-yl)-N-[2-(4-hydroxypiperidin-1-yl)ethyl]benzamide
CID 91787264
3-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)benzoic acid
CID 84795415
3-(1,3-dihydroisoindol-2-yl)-N-[1-(methylcarbamoyl)cyclohexyl]benzamide
CID 118783080
1-[3-[4-(methylamino)-1,3-dihydroisoindol-2-yl]phenyl]ethanone
CID 117006160
3-(2,5-dihydroxypyrrol-1-yl)benzoic acid
CID 91932579
3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)benzoic acid
CID 102822721
3-(2-ethylmorpholin-4-yl)benzoic acid
CID 102822701
3-(1,3-dihydroisoindol-2-yl)-N-[(3R,4R)-4-ethoxy-1-methylpyrrolidin-3-yl]benzamide
CID 133265917
3-(1,3-dihydroisoindol-2-yl)-N-[1-(3-hydroxycyclobutyl)propyl]benzamide
CID 91795638
CID 175726263
CID 175726263
benzene-1,3-dicarboxylic acid;titanium
CID 87166459

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dihydroisoindol-2-yl)benzoic acid?
The IUPAC name of 3-(1,3-dihydroisoindol-2-yl)benzoic acid (CID 937745) is 3-(1,3-dihydroisoindol-2-yl)benzoic acid.
What is the SMILES notation for 3-(1,3-dihydroisoindol-2-yl)benzoic acid?
The canonical SMILES for 3-(1,3-dihydroisoindol-2-yl)benzoic acid is O=C(O)c1cccc(N2Cc3ccccc3C2)c1.
What is the InChIKey of 3-(1,3-dihydroisoindol-2-yl)benzoic acid?
The InChIKey is OPNQQNYLEULRRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO2/c17-15(18)11-6-3-7-14(8-11)16-9-12-4-1-2-5-13(12)10-16/h1-8H,9-10H2,(H,17,18).
What are the key properties of 3-(1,3-dihydroisoindol-2-yl)benzoic acid?
3-(1,3-dihydroisoindol-2-yl)benzoic acid has a molecular weight of 239.27 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dihydroisoindol-2-yl)benzoic acid is sourced from PubChem (CID 937745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).