1,1-dibromo-3-cyclopropylpropan-2-one

C6H8Br2O — CID 91443105

IUPAC1,1-dibromo-3-cyclopropylpropan-2-one
SMILESO=C(CC1CC1)C(Br)Br
InChIInChI=1S/C6H8Br2O/c7-6(8)5(9)3-4-1-2-4/h4,6H,1-3H2
InChIKeyDCHKTRMFRFZDAJ-UHFFFAOYSA-N
MW255.94 g/mol
LogP2.47
Rot. Bonds3

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

1,1-dibromo-3-cyclopropylpropan-2-one (PubChem CID 91443105) has the molecular formula C6H8Br2O and a molecular weight of 255.94 g/mol. Its IUPAC name is 1,1-dibromo-3-cyclopropylpropan-2-one.

Molecular Properties

Compound Name1,1-dibromo-3-cyclopropylpropan-2-one
PubChem CID91443105
Molecular FormulaC6H8Br2O
Molecular Weight255.94 g/mol
Exact Mass253.89
IUPAC Name1,1-dibromo-3-cyclopropylpropan-2-one
SMILESO=C(CC1CC1)C(Br)Br
InChIInChI=1S/C6H8Br2O/c7-6(8)5(9)3-4-1-2-4/h4,6H,1-3H2
InChIKeyDCHKTRMFRFZDAJ-UHFFFAOYSA-N
XLogP2.47
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.94
LogP ≤ 52.47
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

3-cyclopropyl-1,1-difluoropropan-2-one
CID 112699143
(3R)-3-amino-1-cyclopropylbutan-2-one
CID 96732436
1-cyclohexyl-3-ethylpentan-2-one
CID 114967631
1-cyclopentyl-3-hydroxypentan-2-one
CID 103452923
3-methyl-1-[4-(2-methylpropyl)cyclohexyl]butan-2-one
CID 153444618
3-(aminomethyl)-1-cyclopropyl-4-methylpentan-2-one
CID 116574051
1-cyclopentyl-3-hydroxybutan-2-one
CID 103451317
methane;4-(3-methyl-2-oxobutyl)cyclohexane-1-carboxamide
CID 159920641
cobalt(2+);bis(2-cyclopropylacetate)
CID 90200076
2-(2-cyclopentylacetyl)propanedinitrile
CID 112732082
3-(aminomethyl)-1-cyclohexylpentan-2-one
CID 116575171
1-cyclopropyl-3-ethoxyhexan-2-one
CID 116707889

Frequently Asked Questions

What is the IUPAC name of 1,1-dibromo-3-cyclopropylpropan-2-one?
The IUPAC name of 1,1-dibromo-3-cyclopropylpropan-2-one (CID 91443105) is 1,1-dibromo-3-cyclopropylpropan-2-one.
What is the SMILES notation for 1,1-dibromo-3-cyclopropylpropan-2-one?
The canonical SMILES for 1,1-dibromo-3-cyclopropylpropan-2-one is O=C(CC1CC1)C(Br)Br.
What is the InChIKey of 1,1-dibromo-3-cyclopropylpropan-2-one?
The InChIKey is DCHKTRMFRFZDAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8Br2O/c7-6(8)5(9)3-4-1-2-4/h4,6H,1-3H2.
What are the key properties of 1,1-dibromo-3-cyclopropylpropan-2-one?
1,1-dibromo-3-cyclopropylpropan-2-one has a molecular weight of 255.94 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dibromo-3-cyclopropylpropan-2-one is sourced from PubChem (CID 91443105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).