1-chlorobut-3-en-2-one

C4H5ClO — CID 11829379

IUPAC1-chlorobut-3-en-2-one
SMILESC=CC(=O)CCl
InChIInChI=1S/C4H5ClO/c1-2-4(6)3-5/h2H,1,3H2
InChIKeySEVIEHFDUHCSCV-UHFFFAOYSA-N
MW104.54 g/mol
LogP0.98
Rot. Bonds2

About 1-chlorobut-3-en-2-one

1-chlorobut-3-en-2-one (PubChem CID 11829379) has the molecular formula C4H5ClO and a molecular weight of 104.54 g/mol. Its IUPAC name is 1-chlorobut-3-en-2-one.

Molecular Properties

Compound Name1-chlorobut-3-en-2-one
PubChem CID11829379
Molecular FormulaC4H5ClO
Molecular Weight104.54 g/mol
Exact Mass104.00
IUPAC Name1-chlorobut-3-en-2-one
SMILESC=CC(=O)CCl
InChIInChI=1S/C4H5ClO/c1-2-4(6)3-5/h2H,1,3H2
InChIKeySEVIEHFDUHCSCV-UHFFFAOYSA-N
XLogP0.98
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500104.54
LogP ≤ 50.98
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-chlorobut-3-en-2-one?
The IUPAC name of 1-chlorobut-3-en-2-one (CID 11829379) is 1-chlorobut-3-en-2-one.
What is the SMILES notation for 1-chlorobut-3-en-2-one?
The canonical SMILES for 1-chlorobut-3-en-2-one is C=CC(=O)CCl.
What is the InChIKey of 1-chlorobut-3-en-2-one?
The InChIKey is SEVIEHFDUHCSCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5ClO/c1-2-4(6)3-5/h2H,1,3H2.
What are the key properties of 1-chlorobut-3-en-2-one?
1-chlorobut-3-en-2-one has a molecular weight of 104.54 g/mol, XLogP of 0.98, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chlorobut-3-en-2-one is sourced from PubChem (CID 11829379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).