2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]acetic acid

C10H9NO3 — CID 802116

IUPAC2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]acetic acid
SMILESO=C(O)C[C@@H]1NC(=O)c2ccccc21
InChIInChI=1S/C10H9NO3/c12-9(13)5-8-6-3-1-2-4-7(6)10(14)11-8/h1-4,8H,5H2,(H,11,14)(H,12,13)/t8-/m0/s1
InChIKeyARVSJYVMPQBCTL-QMMMGPOBSA-N
MW191.19 g/mol
LogP0.95
Rot. Bonds2

About 2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]acetic acid

2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]acetic acid (PubChem CID 802116) has the molecular formula C10H9NO3 and a molecular weight of 191.19 g/mol. Its IUPAC name is 2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]acetic acid
PubChem CID802116
Molecular FormulaC10H9NO3
Molecular Weight191.19 g/mol
Exact Mass191.06
IUPAC Name2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]acetic acid
SMILESO=C(O)C[C@@H]1NC(=O)c2ccccc21
InChIInChI=1S/C10H9NO3/c12-9(13)5-8-6-3-1-2-4-7(6)10(14)11-8/h1-4,8H,5H2,(H,11,14)(H,12,13)/t8-/m0/s1
InChIKeyARVSJYVMPQBCTL-QMMMGPOBSA-N
XLogP0.95
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 ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]acetic acid?
The IUPAC name of 2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]acetic acid (CID 802116) is 2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]acetic acid.
What is the SMILES notation for 2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]acetic acid?
The canonical SMILES for 2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]acetic acid is O=C(O)C[C@@H]1NC(=O)c2ccccc21.
What is the InChIKey of 2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]acetic acid?
The InChIKey is ARVSJYVMPQBCTL-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H9NO3/c12-9(13)5-8-6-3-1-2-4-7(6)10(14)11-8/h1-4,8H,5H2,(H,11,14)(H,12,13)/t8-/m0/s1.
What are the key properties of 2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]acetic acid?
2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]acetic acid has a molecular weight of 191.19 g/mol, XLogP of 0.95, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]acetic acid is sourced from PubChem (CID 802116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).