1-chloropentane-2,4-dione

C5H7ClO2 — CID 14496856

IUPAC1-chloropentane-2,4-dione
SMILESCC(=O)CC(=O)CCl
InChIInChI=1S/C5H7ClO2/c1-4(7)2-5(8)3-6/h2-3H2,1H3
InChIKeyASYBEJAJVKOXLG-UHFFFAOYSA-N
MW134.56 g/mol
LogP0.77
Rot. Bonds3

About 1-chloropentane-2,4-dione

1-chloropentane-2,4-dione (PubChem CID 14496856) has the molecular formula C5H7ClO2 and a molecular weight of 134.56 g/mol. Its IUPAC name is 1-chloropentane-2,4-dione.

Molecular Properties

Compound Name1-chloropentane-2,4-dione
PubChem CID14496856
Molecular FormulaC5H7ClO2
Molecular Weight134.56 g/mol
Exact Mass134.01
IUPAC Name1-chloropentane-2,4-dione
SMILESCC(=O)CC(=O)CCl
InChIInChI=1S/C5H7ClO2/c1-4(7)2-5(8)3-6/h2-3H2,1H3
InChIKeyASYBEJAJVKOXLG-UHFFFAOYSA-N
XLogP0.77
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.56
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloropentane-2,4-dione?
The IUPAC name of 1-chloropentane-2,4-dione (CID 14496856) is 1-chloropentane-2,4-dione.
What is the SMILES notation for 1-chloropentane-2,4-dione?
The canonical SMILES for 1-chloropentane-2,4-dione is CC(=O)CC(=O)CCl.
What is the InChIKey of 1-chloropentane-2,4-dione?
The InChIKey is ASYBEJAJVKOXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7ClO2/c1-4(7)2-5(8)3-6/h2-3H2,1H3.
What are the key properties of 1-chloropentane-2,4-dione?
1-chloropentane-2,4-dione has a molecular weight of 134.56 g/mol, XLogP of 0.77, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloropentane-2,4-dione is sourced from PubChem (CID 14496856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).