2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetic acid

C10H13NO4 — CID 2770875

IUPAC2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetic acid
SMILESO=C(O)CN1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C10H13NO4/c12-8(13)5-11-9(14)6-3-1-2-4-7(6)10(11)15/h6-7H,1-5H2,(H,12,13)
InChIKeyZAXZNEUSTGLDHU-UHFFFAOYSA-N
MW211.22 g/mol
LogP0.25
Rot. Bonds2

About 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetic acid

2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetic acid (PubChem CID 2770875) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetic acid.

Molecular Properties

Compound Name2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetic acid
PubChem CID2770875
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Name2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetic acid
SMILESO=C(O)CN1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C10H13NO4/c12-8(13)5-11-9(14)6-3-1-2-4-7(6)10(11)15/h6-7H,1-5H2,(H,12,13)
InChIKeyZAXZNEUSTGLDHU-UHFFFAOYSA-N
XLogP0.25
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetic acid?
The IUPAC name of 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetic acid (CID 2770875) is 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetic acid.
What is the SMILES notation for 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetic acid?
The canonical SMILES for 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetic acid is O=C(O)CN1C(=O)C2CCCCC2C1=O.
What is the InChIKey of 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetic acid?
The InChIKey is ZAXZNEUSTGLDHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4/c12-8(13)5-11-9(14)6-3-1-2-4-7(6)10(11)15/h6-7H,1-5H2,(H,12,13).
What are the key properties of 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetic acid?
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetic acid has a molecular weight of 211.22 g/mol, XLogP of 0.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetic acid is sourced from PubChem (CID 2770875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).