2-(2,5-dioxopyrrol-1-yl)acetyl chloride

C6H4ClNO3 — CID 11829930

IUPAC2-(2,5-dioxopyrrol-1-yl)acetyl chloride
SMILESO=C(Cl)CN1C(=O)C=CC1=O
InChIInChI=1S/C6H4ClNO3/c7-4(9)3-8-5(10)1-2-6(8)11/h1-2H,3H2
InChIKeyCCBYJMUYIDMBHE-UHFFFAOYSA-N
MW173.56 g/mol
LogP-0.32
Rot. Bonds2

About 2-(2,5-dioxopyrrol-1-yl)acetyl chloride

2-(2,5-dioxopyrrol-1-yl)acetyl chloride (PubChem CID 11829930) has the molecular formula C6H4ClNO3 and a molecular weight of 173.56 g/mol. Its IUPAC name is 2-(2,5-dioxopyrrol-1-yl)acetyl chloride.

Molecular Properties

Compound Name2-(2,5-dioxopyrrol-1-yl)acetyl chloride
PubChem CID11829930
Molecular FormulaC6H4ClNO3
Molecular Weight173.56 g/mol
Exact Mass172.99
IUPAC Name2-(2,5-dioxopyrrol-1-yl)acetyl chloride
SMILESO=C(Cl)CN1C(=O)C=CC1=O
InChIInChI=1S/C6H4ClNO3/c7-4(9)3-8-5(10)1-2-6(8)11/h1-2H,3H2
InChIKeyCCBYJMUYIDMBHE-UHFFFAOYSA-N
XLogP-0.32
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.56
LogP ≤ 5-0.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(2,5-dioxopyrrol-1-yl)acetyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dioxopyrrol-1-yl)acetyl chloride?
The IUPAC name of 2-(2,5-dioxopyrrol-1-yl)acetyl chloride (CID 11829930) is 2-(2,5-dioxopyrrol-1-yl)acetyl chloride.
What is the SMILES notation for 2-(2,5-dioxopyrrol-1-yl)acetyl chloride?
The canonical SMILES for 2-(2,5-dioxopyrrol-1-yl)acetyl chloride is O=C(Cl)CN1C(=O)C=CC1=O.
What is the InChIKey of 2-(2,5-dioxopyrrol-1-yl)acetyl chloride?
The InChIKey is CCBYJMUYIDMBHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4ClNO3/c7-4(9)3-8-5(10)1-2-6(8)11/h1-2H,3H2.
What are the key properties of 2-(2,5-dioxopyrrol-1-yl)acetyl chloride?
2-(2,5-dioxopyrrol-1-yl)acetyl chloride has a molecular weight of 173.56 g/mol, XLogP of -0.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dioxopyrrol-1-yl)acetyl chloride is sourced from PubChem (CID 11829930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).