1,1-dichloropropan-2-one;1,1,3-trichloropropan-2-one

C6H7Cl5O2 — CID 174888345

IUPAC1,1-dichloropropan-2-one;1,1,3-trichloropropan-2-one
SMILESCC(=O)C(Cl)Cl.O=C(CCl)C(Cl)Cl
InChIInChI=1S/C3H3Cl3O.C3H4Cl2O/c4-1-2(7)3(5)6;1-2(6)3(4)5/h3H,1H2;3H,1H3
InChIKeyXHGUPUASPFISSC-UHFFFAOYSA-N
MW288.39 g/mol
LogP2.98
Rot. Bonds3

About 1,1-dichloropropan-2-one;1,1,3-trichloropropan-2-one

1,1-dichloropropan-2-one;1,1,3-trichloropropan-2-one (PubChem CID 174888345) has the molecular formula C6H7Cl5O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 1,1-dichloropropan-2-one;1,1,3-trichloropropan-2-one.

Molecular Properties

Compound Name1,1-dichloropropan-2-one;1,1,3-trichloropropan-2-one
PubChem CID174888345
Molecular FormulaC6H7Cl5O2
Molecular Weight288.39 g/mol
Exact Mass285.89
IUPAC Name1,1-dichloropropan-2-one;1,1,3-trichloropropan-2-one
SMILESCC(=O)C(Cl)Cl.O=C(CCl)C(Cl)Cl
InChIInChI=1S/C3H3Cl3O.C3H4Cl2O/c4-1-2(7)3(5)6;1-2(6)3(4)5/h3H,1H2;3H,1H3
InChIKeyXHGUPUASPFISSC-UHFFFAOYSA-N
XLogP2.98
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,1-dichloropropan-2-one;1,1,3-trichloropropan-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-dichloropropan-2-one;1,1,3-trichloropropan-2-one?
The IUPAC name of 1,1-dichloropropan-2-one;1,1,3-trichloropropan-2-one (CID 174888345) is 1,1-dichloropropan-2-one;1,1,3-trichloropropan-2-one.
What is the SMILES notation for 1,1-dichloropropan-2-one;1,1,3-trichloropropan-2-one?
The canonical SMILES for 1,1-dichloropropan-2-one;1,1,3-trichloropropan-2-one is CC(=O)C(Cl)Cl.O=C(CCl)C(Cl)Cl.
What is the InChIKey of 1,1-dichloropropan-2-one;1,1,3-trichloropropan-2-one?
The InChIKey is XHGUPUASPFISSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3Cl3O.C3H4Cl2O/c4-1-2(7)3(5)6;1-2(6)3(4)5/h3H,1H2;3H,1H3.
What are the key properties of 1,1-dichloropropan-2-one;1,1,3-trichloropropan-2-one?
1,1-dichloropropan-2-one;1,1,3-trichloropropan-2-one has a molecular weight of 288.39 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dichloropropan-2-one;1,1,3-trichloropropan-2-one is sourced from PubChem (CID 174888345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).