2-chloropent-1-en-3-one

C5H7ClO — CID 12710524

IUPAC2-chloropent-1-en-3-one
SMILESC=C(Cl)C(=O)CC
InChIInChI=1S/C5H7ClO/c1-3-5(7)4(2)6/h2-3H2,1H3
InChIKeyAHSWJBUNRSQBRR-UHFFFAOYSA-N
MW118.56 g/mol
LogP1.72
Rot. Bonds2

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

2-chloropent-1-en-3-one (PubChem CID 12710524) has the molecular formula C5H7ClO and a molecular weight of 118.56 g/mol. Its IUPAC name is 2-chloropent-1-en-3-one.

Molecular Properties

Compound Name2-chloropent-1-en-3-one
PubChem CID12710524
Molecular FormulaC5H7ClO
Molecular Weight118.56 g/mol
Exact Mass118.02
IUPAC Name2-chloropent-1-en-3-one
SMILESC=C(Cl)C(=O)CC
InChIInChI=1S/C5H7ClO/c1-3-5(7)4(2)6/h2-3H2,1H3
InChIKeyAHSWJBUNRSQBRR-UHFFFAOYSA-N
XLogP1.72
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 ≤ 51.72
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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Related Compounds

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CID 13485259
2-methylprop-1-ene;pentan-3-one
CID 174897916
benzene;bis(2-methylpent-1-en-3-one)
CID 160638485
oxalyl dichloride;2-oxobutanoyl chloride;2-oxopropanoyl chloride
CID 174797367
4,5-dipropyloct-4-ene-3,6-dione
CID 142732258
butanoyl chloride;hydroiodide
CID 162309857
3-chlorobuta-1,3-dien-2-yl-ethyl-oxoazanium
CID 123356120
1-ethoxyethenyl 2-chloroprop-2-enoate
CID 170164191
dimagnesium;butanoate;propanoate
CID 19914218
propanoic acid;prop-1-en-2-olate
CID 172732515
potassium 2-methylidenebutanoate
CID 87611079
cadmium(2+);bis(2-chloroprop-2-enoate)
CID 22604256

Frequently Asked Questions

What is the IUPAC name of 2-chloropent-1-en-3-one?
The IUPAC name of 2-chloropent-1-en-3-one (CID 12710524) is 2-chloropent-1-en-3-one.
What is the SMILES notation for 2-chloropent-1-en-3-one?
The canonical SMILES for 2-chloropent-1-en-3-one is C=C(Cl)C(=O)CC.
What is the InChIKey of 2-chloropent-1-en-3-one?
The InChIKey is AHSWJBUNRSQBRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7ClO/c1-3-5(7)4(2)6/h2-3H2,1H3.
What are the key properties of 2-chloropent-1-en-3-one?
2-chloropent-1-en-3-one has a molecular weight of 118.56 g/mol, XLogP of 1.72, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloropent-1-en-3-one is sourced from PubChem (CID 12710524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).