2-(2,5-dioxo-3-phenylpyrrol-1-yl)acetyl chloride

C12H8ClNO3 — CID 139626797

IUPAC2-(2,5-dioxo-3-phenylpyrrol-1-yl)acetyl chloride
SMILESO=C(Cl)CN1C(=O)C=C(c2ccccc2)C1=O
InChIInChI=1S/C12H8ClNO3/c13-10(15)7-14-11(16)6-9(12(14)17)8-4-2-1-3-5-8/h1-6H,7H2
InChIKeyRNESRJVSHGQCBX-UHFFFAOYSA-N
MW249.65 g/mol
LogP1.20
Rot. Bonds3

About 2-(2,5-dioxo-3-phenylpyrrol-1-yl)acetyl chloride

2-(2,5-dioxo-3-phenylpyrrol-1-yl)acetyl chloride (PubChem CID 139626797) has the molecular formula C12H8ClNO3 and a molecular weight of 249.65 g/mol. Its IUPAC name is 2-(2,5-dioxo-3-phenylpyrrol-1-yl)acetyl chloride.

Molecular Properties

Compound Name2-(2,5-dioxo-3-phenylpyrrol-1-yl)acetyl chloride
PubChem CID139626797
Molecular FormulaC12H8ClNO3
Molecular Weight249.65 g/mol
Exact Mass249.02
IUPAC Name2-(2,5-dioxo-3-phenylpyrrol-1-yl)acetyl chloride
SMILESO=C(Cl)CN1C(=O)C=C(c2ccccc2)C1=O
InChIInChI=1S/C12H8ClNO3/c13-10(15)7-14-11(16)6-9(12(14)17)8-4-2-1-3-5-8/h1-6H,7H2
InChIKeyRNESRJVSHGQCBX-UHFFFAOYSA-N
XLogP1.20
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.65
LogP ≤ 51.20
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dioxo-3-phenylpyrrol-1-yl)acetyl chloride?
The IUPAC name of 2-(2,5-dioxo-3-phenylpyrrol-1-yl)acetyl chloride (CID 139626797) is 2-(2,5-dioxo-3-phenylpyrrol-1-yl)acetyl chloride.
What is the SMILES notation for 2-(2,5-dioxo-3-phenylpyrrol-1-yl)acetyl chloride?
The canonical SMILES for 2-(2,5-dioxo-3-phenylpyrrol-1-yl)acetyl chloride is O=C(Cl)CN1C(=O)C=C(c2ccccc2)C1=O.
What is the InChIKey of 2-(2,5-dioxo-3-phenylpyrrol-1-yl)acetyl chloride?
The InChIKey is RNESRJVSHGQCBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClNO3/c13-10(15)7-14-11(16)6-9(12(14)17)8-4-2-1-3-5-8/h1-6H,7H2.
What are the key properties of 2-(2,5-dioxo-3-phenylpyrrol-1-yl)acetyl chloride?
2-(2,5-dioxo-3-phenylpyrrol-1-yl)acetyl chloride has a molecular weight of 249.65 g/mol, XLogP of 1.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dioxo-3-phenylpyrrol-1-yl)acetyl chloride is sourced from PubChem (CID 139626797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).