1,1,1-trichloropentan-2-one

C5H7Cl3O — CID 87815684

IUPAC1,1,1-trichloropentan-2-one
SMILESCCCC(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C5H7Cl3O/c1-2-3-4(9)5(6,7)8/h2-3H2,1H3
InChIKeyQBQZCJBWAMFUIC-UHFFFAOYSA-N
MW189.47 g/mol
LogP2.73
Rot. Bonds2

About 1,1,1-trichloropentan-2-one

1,1,1-trichloropentan-2-one (PubChem CID 87815684) has the molecular formula C5H7Cl3O and a molecular weight of 189.47 g/mol. Its IUPAC name is 1,1,1-trichloropentan-2-one.

Molecular Properties

Compound Name1,1,1-trichloropentan-2-one
PubChem CID87815684
Molecular FormulaC5H7Cl3O
Molecular Weight189.47 g/mol
Exact Mass187.96
IUPAC Name1,1,1-trichloropentan-2-one
SMILESCCCC(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C5H7Cl3O/c1-2-3-4(9)5(6,7)8/h2-3H2,1H3
InChIKeyQBQZCJBWAMFUIC-UHFFFAOYSA-N
XLogP2.73
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.47
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1,1,1-trichloropentan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trichloropentan-2-one?
The IUPAC name of 1,1,1-trichloropentan-2-one (CID 87815684) is 1,1,1-trichloropentan-2-one.
What is the SMILES notation for 1,1,1-trichloropentan-2-one?
The canonical SMILES for 1,1,1-trichloropentan-2-one is CCCC(=O)C(Cl)(Cl)Cl.
What is the InChIKey of 1,1,1-trichloropentan-2-one?
The InChIKey is QBQZCJBWAMFUIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7Cl3O/c1-2-3-4(9)5(6,7)8/h2-3H2,1H3.
What are the key properties of 1,1,1-trichloropentan-2-one?
1,1,1-trichloropentan-2-one has a molecular weight of 189.47 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trichloropentan-2-one is sourced from PubChem (CID 87815684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).