1,1-dichloropropane;propan-2-one

C6H12Cl2O — CID 174776719

IUPAC1,1-dichloropropane;propan-2-one
SMILESCC(C)=O.CCC(Cl)Cl
InChIInChI=1S/C3H6Cl2.C3H6O/c1-2-3(4)5;1-3(2)4/h3H,2H2,1H3;1-2H3
InChIKeyRFIWVKOFLYJKKH-UHFFFAOYSA-N
MW171.07 g/mol
LogP2.80
Rot. Bonds1

About 1,1-dichloropropane;propan-2-one

1,1-dichloropropane;propan-2-one (PubChem CID 174776719) has the molecular formula C6H12Cl2O and a molecular weight of 171.07 g/mol. Its IUPAC name is 1,1-dichloropropane;propan-2-one.

Molecular Properties

Compound Name1,1-dichloropropane;propan-2-one
PubChem CID174776719
Molecular FormulaC6H12Cl2O
Molecular Weight171.07 g/mol
Exact Mass170.03
IUPAC Name1,1-dichloropropane;propan-2-one
SMILESCC(C)=O.CCC(Cl)Cl
InChIInChI=1S/C3H6Cl2.C3H6O/c1-2-3(4)5;1-3(2)4/h3H,2H2,1H3;1-2H3
InChIKeyRFIWVKOFLYJKKH-UHFFFAOYSA-N
XLogP2.80
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.07
LogP ≤ 52.80
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-dichloropropane;propan-2-one?
The IUPAC name of 1,1-dichloropropane;propan-2-one (CID 174776719) is 1,1-dichloropropane;propan-2-one.
What is the SMILES notation for 1,1-dichloropropane;propan-2-one?
The canonical SMILES for 1,1-dichloropropane;propan-2-one is CC(C)=O.CCC(Cl)Cl.
What is the InChIKey of 1,1-dichloropropane;propan-2-one?
The InChIKey is RFIWVKOFLYJKKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6Cl2.C3H6O/c1-2-3(4)5;1-3(2)4/h3H,2H2,1H3;1-2H3.
What are the key properties of 1,1-dichloropropane;propan-2-one?
1,1-dichloropropane;propan-2-one has a molecular weight of 171.07 g/mol, XLogP of 2.80, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dichloropropane;propan-2-one is sourced from PubChem (CID 174776719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).