2-(3-oxo-1,2-dihydroisoindol-4-yl)acetic acid

C10H9NO3 — CID 84719621

IUPAC2-(3-oxo-1,2-dihydroisoindol-4-yl)acetic acid
SMILESO=C(O)Cc1cccc2c1C(=O)NC2
InChIInChI=1S/C10H9NO3/c12-8(13)4-6-2-1-3-7-5-11-10(14)9(6)7/h1-3H,4-5H2,(H,11,14)(H,12,13)
InChIKeyGIKLKHKGXYDAFO-UHFFFAOYSA-N
MW191.19 g/mol
LogP0.56
Rot. Bonds2

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

2-(3-oxo-1,2-dihydroisoindol-4-yl)acetic acid (PubChem CID 84719621) has the molecular formula C10H9NO3 and a molecular weight of 191.19 g/mol. Its IUPAC name is 2-(3-oxo-1,2-dihydroisoindol-4-yl)acetic acid.

Molecular Properties

Compound Name2-(3-oxo-1,2-dihydroisoindol-4-yl)acetic acid
PubChem CID84719621
Molecular FormulaC10H9NO3
Molecular Weight191.19 g/mol
Exact Mass191.06
IUPAC Name2-(3-oxo-1,2-dihydroisoindol-4-yl)acetic acid
SMILESO=C(O)Cc1cccc2c1C(=O)NC2
InChIInChI=1S/C10H9NO3/c12-8(13)4-6-2-1-3-7-5-11-10(14)9(6)7/h1-3H,4-5H2,(H,11,14)(H,12,13)
InChIKeyGIKLKHKGXYDAFO-UHFFFAOYSA-N
XLogP0.56
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.19
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-oxo-1,2-dihydroisoindol-4-yl)acetic acid?
The IUPAC name of 2-(3-oxo-1,2-dihydroisoindol-4-yl)acetic acid (CID 84719621) is 2-(3-oxo-1,2-dihydroisoindol-4-yl)acetic acid.
What is the SMILES notation for 2-(3-oxo-1,2-dihydroisoindol-4-yl)acetic acid?
The canonical SMILES for 2-(3-oxo-1,2-dihydroisoindol-4-yl)acetic acid is O=C(O)Cc1cccc2c1C(=O)NC2.
What is the InChIKey of 2-(3-oxo-1,2-dihydroisoindol-4-yl)acetic acid?
The InChIKey is GIKLKHKGXYDAFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO3/c12-8(13)4-6-2-1-3-7-5-11-10(14)9(6)7/h1-3H,4-5H2,(H,11,14)(H,12,13).
What are the key properties of 2-(3-oxo-1,2-dihydroisoindol-4-yl)acetic acid?
2-(3-oxo-1,2-dihydroisoindol-4-yl)acetic acid has a molecular weight of 191.19 g/mol, XLogP of 0.56, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxo-1,2-dihydroisoindol-4-yl)acetic acid is sourced from PubChem (CID 84719621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).