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'}

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Related Compounds

1,1-Dichloro-2-butanone
CID 3083774
3,3-Dichlorobutan-2-one
CID 75850
1,1,1-Trichloro-2-butanone
CID 3852920
3,5-Dichloropentan-2-one
CID 94032
4,4-Dichloro-3-hexanone
CID 17556
3,3-Dichloro-2,4-pentanedione
CID 118520
2,2-Dichloro-3-pentanone
CID 188137
2-Pentanone, 3,3-dichloro-
CID 143518
5,5-Dichloropentan-2-one
CID 15669103
1,1-Dichloro-2,4-pentanedione
CID 237379
1,1,3-Trichlorobutan-2-one
CID 14692250
1,1-Dichloro-pentan-2-one
CID 5323817

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).