2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetic acid

C10H10ClNO4 — CID 2861802

IUPAC2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetic acid
SMILESO=C(O)CN1C(=O)C2CC=C(Cl)CC2C1=O
InChIInChI=1S/C10H10ClNO4/c11-5-1-2-6-7(3-5)10(16)12(9(6)15)4-8(13)14/h1,6-7H,2-4H2,(H,13,14)
InChIKeyHFPBBBRKXPTIFX-UHFFFAOYSA-N
MW243.65 g/mol
LogP0.59
Rot. Bonds2

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

2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetic acid (PubChem CID 2861802) has the molecular formula C10H10ClNO4 and a molecular weight of 243.65 g/mol. Its IUPAC name is 2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetic acid.

Molecular Properties

Compound Name2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetic acid
PubChem CID2861802
Molecular FormulaC10H10ClNO4
Molecular Weight243.65 g/mol
Exact Mass243.03
IUPAC Name2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetic acid
SMILESO=C(O)CN1C(=O)C2CC=C(Cl)CC2C1=O
InChIInChI=1S/C10H10ClNO4/c11-5-1-2-6-7(3-5)10(16)12(9(6)15)4-8(13)14/h1,6-7H,2-4H2,(H,13,14)
InChIKeyHFPBBBRKXPTIFX-UHFFFAOYSA-N
XLogP0.59
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.65
LogP ≤ 50.59
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-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetic acid?
The IUPAC name of 2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetic acid (CID 2861802) is 2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetic acid.
What is the SMILES notation for 2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetic acid?
The canonical SMILES for 2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetic acid is O=C(O)CN1C(=O)C2CC=C(Cl)CC2C1=O.
What is the InChIKey of 2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetic acid?
The InChIKey is HFPBBBRKXPTIFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO4/c11-5-1-2-6-7(3-5)10(16)12(9(6)15)4-8(13)14/h1,6-7H,2-4H2,(H,13,14).
What are the key properties of 2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetic acid?
2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetic acid has a molecular weight of 243.65 g/mol, XLogP of 0.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetic acid is sourced from PubChem (CID 2861802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).