4-(1,3-dihydroisoindol-2-yl)benzoic acid

C15H13NO2 — CID 672190

IUPAC4-(1,3-dihydroisoindol-2-yl)benzoic acid
SMILESO=C(O)c1ccc(N2Cc3ccccc3C2)cc1
InChIInChI=1S/C15H13NO2/c17-15(18)11-5-7-14(8-6-11)16-9-12-3-1-2-4-13(12)10-16/h1-8H,9-10H2,(H,17,18)
InChIKeyYLWWJMYNWJSUNG-UHFFFAOYSA-N
MW239.27 g/mol
LogP2.90
Rot. Bonds2

About 4-(1,3-dihydroisoindol-2-yl)benzoic acid

4-(1,3-dihydroisoindol-2-yl)benzoic acid (PubChem CID 672190) has the molecular formula C15H13NO2 and a molecular weight of 239.27 g/mol. Its IUPAC name is 4-(1,3-dihydroisoindol-2-yl)benzoic acid.

Molecular Properties

Compound Name4-(1,3-dihydroisoindol-2-yl)benzoic acid
PubChem CID672190
Molecular FormulaC15H13NO2
Molecular Weight239.27 g/mol
Exact Mass239.09
IUPAC Name4-(1,3-dihydroisoindol-2-yl)benzoic acid
SMILESO=C(O)c1ccc(N2Cc3ccccc3C2)cc1
InChIInChI=1S/C15H13NO2/c17-15(18)11-5-7-14(8-6-11)16-9-12-3-1-2-4-13(12)10-16/h1-8H,9-10H2,(H,17,18)
InChIKeyYLWWJMYNWJSUNG-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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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dihydroisoindol-2-yl)benzoic acid?
The IUPAC name of 4-(1,3-dihydroisoindol-2-yl)benzoic acid (CID 672190) is 4-(1,3-dihydroisoindol-2-yl)benzoic acid.
What is the SMILES notation for 4-(1,3-dihydroisoindol-2-yl)benzoic acid?
The canonical SMILES for 4-(1,3-dihydroisoindol-2-yl)benzoic acid is O=C(O)c1ccc(N2Cc3ccccc3C2)cc1.
What is the InChIKey of 4-(1,3-dihydroisoindol-2-yl)benzoic acid?
The InChIKey is YLWWJMYNWJSUNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO2/c17-15(18)11-5-7-14(8-6-11)16-9-12-3-1-2-4-13(12)10-16/h1-8H,9-10H2,(H,17,18).
What are the key properties of 4-(1,3-dihydroisoindol-2-yl)benzoic acid?
4-(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 4-(1,3-dihydroisoindol-2-yl)benzoic acid is sourced from PubChem (CID 672190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).