1-chloropent-3-en-2-one

C5H7ClO — CID 54137381

IUPAC1-chloropent-3-en-2-one
SMILESCC=CC(=O)CCl
InChIInChI=1S/C5H7ClO/c1-2-3-5(7)4-6/h2-3H,4H2,1H3
InChIKeyNYQYILNIBHLSAX-UHFFFAOYSA-N
MW118.56 g/mol
LogP1.37
Rot. Bonds2

About 1-chloropent-3-en-2-one

1-chloropent-3-en-2-one (PubChem CID 54137381) has the molecular formula C5H7ClO and a molecular weight of 118.56 g/mol. Its IUPAC name is 1-chloropent-3-en-2-one.

Molecular Properties

Compound Name1-chloropent-3-en-2-one
PubChem CID54137381
Molecular FormulaC5H7ClO
Molecular Weight118.56 g/mol
Exact Mass118.02
IUPAC Name1-chloropent-3-en-2-one
SMILESCC=CC(=O)CCl
InChIInChI=1S/C5H7ClO/c1-2-3-5(7)4-6/h2-3H,4H2,1H3
InChIKeyNYQYILNIBHLSAX-UHFFFAOYSA-N
XLogP1.37
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.56
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-chloropent-3-en-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 1-chloropent-3-en-2-one?
The IUPAC name of 1-chloropent-3-en-2-one (CID 54137381) is 1-chloropent-3-en-2-one.
What is the SMILES notation for 1-chloropent-3-en-2-one?
The canonical SMILES for 1-chloropent-3-en-2-one is CC=CC(=O)CCl.
What is the InChIKey of 1-chloropent-3-en-2-one?
The InChIKey is NYQYILNIBHLSAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7ClO/c1-2-3-5(7)4-6/h2-3H,4H2,1H3.
What are the key properties of 1-chloropent-3-en-2-one?
1-chloropent-3-en-2-one has a molecular weight of 118.56 g/mol, XLogP of 1.37, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloropent-3-en-2-one is sourced from PubChem (CID 54137381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).