1,5-dichloro-3-methylidenepentane-2,4-dione

C6H6Cl2O2 — CID 20515761

IUPAC1,5-dichloro-3-methylidenepentane-2,4-dione
SMILESC=C(C(=O)CCl)C(=O)CCl
InChIInChI=1S/C6H6Cl2O2/c1-4(5(9)2-7)6(10)3-8/h1-3H2
InChIKeyJCKZLIGIIUMALD-UHFFFAOYSA-N
MW181.02 g/mol
LogP1.16
Rot. Bonds4

About 1,5-dichloro-3-methylidenepentane-2,4-dione

1,5-dichloro-3-methylidenepentane-2,4-dione (PubChem CID 20515761) has the molecular formula C6H6Cl2O2 and a molecular weight of 181.02 g/mol. Its IUPAC name is 1,5-dichloro-3-methylidenepentane-2,4-dione.

Molecular Properties

Compound Name1,5-dichloro-3-methylidenepentane-2,4-dione
PubChem CID20515761
Molecular FormulaC6H6Cl2O2
Molecular Weight181.02 g/mol
Exact Mass179.97
IUPAC Name1,5-dichloro-3-methylidenepentane-2,4-dione
SMILESC=C(C(=O)CCl)C(=O)CCl
InChIInChI=1S/C6H6Cl2O2/c1-4(5(9)2-7)6(10)3-8/h1-3H2
InChIKeyJCKZLIGIIUMALD-UHFFFAOYSA-N
XLogP1.16
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.02
LogP ≤ 51.16
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

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magnesium;2-chloroacetate;chloride
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CID 10793
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CID 89427447
1-chloroethenyl 2-chloroacetate
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CID 174549758

Frequently Asked Questions

What is the IUPAC name of 1,5-dichloro-3-methylidenepentane-2,4-dione?
The IUPAC name of 1,5-dichloro-3-methylidenepentane-2,4-dione (CID 20515761) is 1,5-dichloro-3-methylidenepentane-2,4-dione.
What is the SMILES notation for 1,5-dichloro-3-methylidenepentane-2,4-dione?
The canonical SMILES for 1,5-dichloro-3-methylidenepentane-2,4-dione is C=C(C(=O)CCl)C(=O)CCl.
What is the InChIKey of 1,5-dichloro-3-methylidenepentane-2,4-dione?
The InChIKey is JCKZLIGIIUMALD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6Cl2O2/c1-4(5(9)2-7)6(10)3-8/h1-3H2.
What are the key properties of 1,5-dichloro-3-methylidenepentane-2,4-dione?
1,5-dichloro-3-methylidenepentane-2,4-dione has a molecular weight of 181.02 g/mol, XLogP of 1.16, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dichloro-3-methylidenepentane-2,4-dione is sourced from PubChem (CID 20515761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).