3-chloropyrrol-2-one

C4H2ClNO — CID 151737399

IUPAC3-chloropyrrol-2-one
SMILESO=C1N=CC=C1Cl
InChIInChI=1S/C4H2ClNO/c5-3-1-2-6-4(3)7/h1-2H
InChIKeyRLUVWGJSICJRDP-UHFFFAOYSA-N
MW115.52 g/mol
LogP0.72
Rot. Bonds

About 3-chloropyrrol-2-one

3-chloropyrrol-2-one (PubChem CID 151737399) has the molecular formula C4H2ClNO and a molecular weight of 115.52 g/mol. Its IUPAC name is 3-chloropyrrol-2-one.

Molecular Properties

Compound Name3-chloropyrrol-2-one
PubChem CID151737399
Molecular FormulaC4H2ClNO
Molecular Weight115.52 g/mol
Exact Mass114.98
IUPAC Name3-chloropyrrol-2-one
SMILESO=C1N=CC=C1Cl
InChIInChI=1S/C4H2ClNO/c5-3-1-2-6-4(3)7/h1-2H
InChIKeyRLUVWGJSICJRDP-UHFFFAOYSA-N
XLogP0.72
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.52
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 3-chloropyrrol-2-one 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 3-chloropyrrol-2-one?
The IUPAC name of 3-chloropyrrol-2-one (CID 151737399) is 3-chloropyrrol-2-one.
What is the SMILES notation for 3-chloropyrrol-2-one?
The canonical SMILES for 3-chloropyrrol-2-one is O=C1N=CC=C1Cl.
What is the InChIKey of 3-chloropyrrol-2-one?
The InChIKey is RLUVWGJSICJRDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2ClNO/c5-3-1-2-6-4(3)7/h1-2H.
What are the key properties of 3-chloropyrrol-2-one?
3-chloropyrrol-2-one has a molecular weight of 115.52 g/mol, XLogP of 0.72, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloropyrrol-2-one is sourced from PubChem (CID 151737399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).