1,3-dibromo-1,1,3,3-tetrachloropropan-2-one

C3Br2Cl4O — CID 154093040

IUPAC1,3-dibromo-1,1,3,3-tetrachloropropan-2-one
SMILESO=C(C(Cl)(Cl)Br)C(Cl)(Cl)Br
InChIInChI=1S/C3Br2Cl4O/c4-2(6,7)1(10)3(5,8)9
InChIKeyKBVWPELMUHDUFI-UHFFFAOYSA-N
MW353.65 g/mol
LogP3.61
Rot. Bonds2

About 1,3-dibromo-1,1,3,3-tetrachloropropan-2-one

1,3-dibromo-1,1,3,3-tetrachloropropan-2-one (PubChem CID 154093040) has the molecular formula C3Br2Cl4O and a molecular weight of 353.65 g/mol. Its IUPAC name is 1,3-dibromo-1,1,3,3-tetrachloropropan-2-one.

Molecular Properties

Compound Name1,3-dibromo-1,1,3,3-tetrachloropropan-2-one
PubChem CID154093040
Molecular FormulaC3Br2Cl4O
Molecular Weight353.65 g/mol
Exact Mass349.71
IUPAC Name1,3-dibromo-1,1,3,3-tetrachloropropan-2-one
SMILESO=C(C(Cl)(Cl)Br)C(Cl)(Cl)Br
InChIInChI=1S/C3Br2Cl4O/c4-2(6,7)1(10)3(5,8)9
InChIKeyKBVWPELMUHDUFI-UHFFFAOYSA-N
XLogP3.61
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.65
LogP ≤ 53.61
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 1,3-dibromo-1,1,3,3-tetrachloropropan-2-one?
The IUPAC name of 1,3-dibromo-1,1,3,3-tetrachloropropan-2-one (CID 154093040) is 1,3-dibromo-1,1,3,3-tetrachloropropan-2-one.
What is the SMILES notation for 1,3-dibromo-1,1,3,3-tetrachloropropan-2-one?
The canonical SMILES for 1,3-dibromo-1,1,3,3-tetrachloropropan-2-one is O=C(C(Cl)(Cl)Br)C(Cl)(Cl)Br.
What is the InChIKey of 1,3-dibromo-1,1,3,3-tetrachloropropan-2-one?
The InChIKey is KBVWPELMUHDUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C3Br2Cl4O/c4-2(6,7)1(10)3(5,8)9.
What are the key properties of 1,3-dibromo-1,1,3,3-tetrachloropropan-2-one?
1,3-dibromo-1,1,3,3-tetrachloropropan-2-one has a molecular weight of 353.65 g/mol, XLogP of 3.61, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibromo-1,1,3,3-tetrachloropropan-2-one is sourced from PubChem (CID 154093040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).