2-(1H-isoindol-1-yl)acetic acid

C10H9NO2 — CID 3780913

IUPAC2-(1H-isoindol-1-yl)acetic acid
SMILESO=C(O)CC1N=Cc2ccccc21
InChIInChI=1S/C10H9NO2/c12-10(13)5-9-8-4-2-1-3-7(8)6-11-9/h1-4,6,9H,5H2,(H,12,13)
InChIKeyWYXBWPATBKEJBZ-UHFFFAOYSA-N
MW175.19 g/mol
LogP1.63
Rot. Bonds2

About 2-(1H-isoindol-1-yl)acetic acid

2-(1H-isoindol-1-yl)acetic acid (PubChem CID 3780913) has the molecular formula C10H9NO2 and a molecular weight of 175.19 g/mol. Its IUPAC name is 2-(1H-isoindol-1-yl)acetic acid.

Molecular Properties

Compound Name2-(1H-isoindol-1-yl)acetic acid
PubChem CID3780913
Molecular FormulaC10H9NO2
Molecular Weight175.19 g/mol
Exact Mass175.06
IUPAC Name2-(1H-isoindol-1-yl)acetic acid
SMILESO=C(O)CC1N=Cc2ccccc21
InChIInChI=1S/C10H9NO2/c12-10(13)5-9-8-4-2-1-3-7(8)6-11-9/h1-4,6,9H,5H2,(H,12,13)
InChIKeyWYXBWPATBKEJBZ-UHFFFAOYSA-N
XLogP1.63
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-Amino-3-(2-methylphenyl)propanoic acid
CID 2764297
(3S)-3-Amino-3-(2-methylphenyl)propanoic acid
CID 6934180
3-Amino-3-(2-ethylphenyl)propanoic acid
CID 2772343
3,4-Dihydroisoquinoline-3-carboxylic acid
CID 117846521
3-Methyl-1H-isoindole-1-carboxylic acid
CID 24972094
1-Methyl-3,4-dihydroisoquinoline-3-carboxylic acid
CID 129925399
2-(6-fluoro-3H-isoindol-1-yl)acetic acid
CID 158805030
2-(5-fluoro-3H-isoindol-1-yl)acetic acid
CID 159096717
methyl 2-phenyl-3,4-dihydro-2H-pyrrole-3-carboxylate
CID 13501249
Methyl 3-methyl-5-phenyl-1-pyrroline-4-carboxylate (3,4-trans-4,5-cis)
CID 13896634
(R)-3-Amino-3-(o-tolyl)propanoic acid
CID 2761748
2-(3,4-Dihydroisoquinolin-1-yl)acetic acid
CID 4737805

Frequently Asked Questions

What is the IUPAC name of 2-(1H-isoindol-1-yl)acetic acid?
The IUPAC name of 2-(1H-isoindol-1-yl)acetic acid (CID 3780913) is 2-(1H-isoindol-1-yl)acetic acid.
What is the SMILES notation for 2-(1H-isoindol-1-yl)acetic acid?
The canonical SMILES for 2-(1H-isoindol-1-yl)acetic acid is O=C(O)CC1N=Cc2ccccc21.
What is the InChIKey of 2-(1H-isoindol-1-yl)acetic acid?
The InChIKey is WYXBWPATBKEJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2/c12-10(13)5-9-8-4-2-1-3-7(8)6-11-9/h1-4,6,9H,5H2,(H,12,13).
What are the key properties of 2-(1H-isoindol-1-yl)acetic acid?
2-(1H-isoindol-1-yl)acetic acid has a molecular weight of 175.19 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-isoindol-1-yl)acetic acid is sourced from PubChem (CID 3780913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).