2-(1,3,3a,4-tetrahydroisoindol-2-yl)acetic acid

C10H13NO2 — CID 67669597

IUPAC2-(1,3,3a,4-tetrahydroisoindol-2-yl)acetic acid
SMILESO=C(O)CN1CC2=CC=CCC2C1
InChIInChI=1S/C10H13NO2/c12-10(13)7-11-5-8-3-1-2-4-9(8)6-11/h1-3,9H,4-7H2,(H,12,13)
InChIKeySOJRJQGXOCDOEN-UHFFFAOYSA-N
MW179.22 g/mol
LogP0.89
Rot. Bonds2

About 2-(1,3,3a,4-tetrahydroisoindol-2-yl)acetic acid

2-(1,3,3a,4-tetrahydroisoindol-2-yl)acetic acid (PubChem CID 67669597) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is 2-(1,3,3a,4-tetrahydroisoindol-2-yl)acetic acid.

Molecular Properties

Compound Name2-(1,3,3a,4-tetrahydroisoindol-2-yl)acetic acid
PubChem CID67669597
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name2-(1,3,3a,4-tetrahydroisoindol-2-yl)acetic acid
SMILESO=C(O)CN1CC2=CC=CCC2C1
InChIInChI=1S/C10H13NO2/c12-10(13)7-11-5-8-3-1-2-4-9(8)6-11/h1-3,9H,4-7H2,(H,12,13)
InChIKeySOJRJQGXOCDOEN-UHFFFAOYSA-N
XLogP0.89
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3,3a,4-tetrahydroisoindol-2-yl)acetic acid?
The IUPAC name of 2-(1,3,3a,4-tetrahydroisoindol-2-yl)acetic acid (CID 67669597) is 2-(1,3,3a,4-tetrahydroisoindol-2-yl)acetic acid.
What is the SMILES notation for 2-(1,3,3a,4-tetrahydroisoindol-2-yl)acetic acid?
The canonical SMILES for 2-(1,3,3a,4-tetrahydroisoindol-2-yl)acetic acid is O=C(O)CN1CC2=CC=CCC2C1.
What is the InChIKey of 2-(1,3,3a,4-tetrahydroisoindol-2-yl)acetic acid?
The InChIKey is SOJRJQGXOCDOEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2/c12-10(13)7-11-5-8-3-1-2-4-9(8)6-11/h1-3,9H,4-7H2,(H,12,13).
What are the key properties of 2-(1,3,3a,4-tetrahydroisoindol-2-yl)acetic acid?
2-(1,3,3a,4-tetrahydroisoindol-2-yl)acetic acid has a molecular weight of 179.22 g/mol, XLogP of 0.89, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3,3a,4-tetrahydroisoindol-2-yl)acetic acid is sourced from PubChem (CID 67669597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).