3-chlorobut-3-en-2-one

C4H5ClO — CID 12693

IUPAC3-chlorobut-3-en-2-one
SMILESC=C(Cl)C(C)=O
InChIInChI=1S/C4H5ClO/c1-3(5)4(2)6/h1H2,2H3
InChIKeyAUITUKWCKGNHMQ-UHFFFAOYSA-N
MW104.54 g/mol
LogP1.33
Rot. Bonds1

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

3-chlorobut-3-en-2-one (PubChem CID 12693) has the molecular formula C4H5ClO and a molecular weight of 104.54 g/mol. Its IUPAC name is 3-chlorobut-3-en-2-one.

Molecular Properties

Compound Name3-chlorobut-3-en-2-one
PubChem CID12693
Molecular FormulaC4H5ClO
Molecular Weight104.54 g/mol
Exact Mass104.00
IUPAC Name3-chlorobut-3-en-2-one
SMILESC=C(Cl)C(C)=O
InChIInChI=1S/C4H5ClO/c1-3(5)4(2)6/h1H2,2H3
InChIKeyAUITUKWCKGNHMQ-UHFFFAOYSA-N
XLogP1.33
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500104.54
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chlorobut-3-en-2-one?
The IUPAC name of 3-chlorobut-3-en-2-one (CID 12693) is 3-chlorobut-3-en-2-one.
What is the SMILES notation for 3-chlorobut-3-en-2-one?
The canonical SMILES for 3-chlorobut-3-en-2-one is C=C(Cl)C(C)=O.
What is the InChIKey of 3-chlorobut-3-en-2-one?
The InChIKey is AUITUKWCKGNHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5ClO/c1-3(5)4(2)6/h1H2,2H3.
What are the key properties of 3-chlorobut-3-en-2-one?
3-chlorobut-3-en-2-one has a molecular weight of 104.54 g/mol, XLogP of 1.33, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chlorobut-3-en-2-one is sourced from PubChem (CID 12693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).