1,1-dichloropentan-2-one

C5H8Cl2O — CID 5323817

IUPAC1,1-dichloropentan-2-one
SMILESCCCC(=O)C(Cl)Cl
InChIInChI=1S/C5H8Cl2O/c1-2-3-4(8)5(6)7/h5H,2-3H2,1H3
InChIKeyQDGHMJDTBJTMRN-UHFFFAOYSA-N
MW155.02 g/mol
LogP2.16
Rot. Bonds3

About 1,1-dichloropentan-2-one

1,1-dichloropentan-2-one (PubChem CID 5323817) has the molecular formula C5H8Cl2O and a molecular weight of 155.02 g/mol. Its IUPAC name is 1,1-dichloropentan-2-one.

Molecular Properties

Compound Name1,1-dichloropentan-2-one
PubChem CID5323817
Molecular FormulaC5H8Cl2O
Molecular Weight155.02 g/mol
Exact Mass154.00
IUPAC Name1,1-dichloropentan-2-one
SMILESCCCC(=O)C(Cl)Cl
InChIInChI=1S/C5H8Cl2O/c1-2-3-4(8)5(6)7/h5H,2-3H2,1H3
InChIKeyQDGHMJDTBJTMRN-UHFFFAOYSA-N
XLogP2.16
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.02
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-dichloropentan-2-one?
The IUPAC name of 1,1-dichloropentan-2-one (CID 5323817) is 1,1-dichloropentan-2-one.
What is the SMILES notation for 1,1-dichloropentan-2-one?
The canonical SMILES for 1,1-dichloropentan-2-one is CCCC(=O)C(Cl)Cl.
What is the InChIKey of 1,1-dichloropentan-2-one?
The InChIKey is QDGHMJDTBJTMRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8Cl2O/c1-2-3-4(8)5(6)7/h5H,2-3H2,1H3.
What are the key properties of 1,1-dichloropentan-2-one?
1,1-dichloropentan-2-one has a molecular weight of 155.02 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dichloropentan-2-one is sourced from PubChem (CID 5323817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).