1,1-dibromo-2-methylpent-1-en-3-one

C6H8Br2O — CID 102588025

IUPAC1,1-dibromo-2-methylpent-1-en-3-one
SMILESCCC(=O)C(C)=C(Br)Br
InChIInChI=1S/C6H8Br2O/c1-3-5(9)4(2)6(7)8/h3H2,1-2H3
InChIKeyGRYLASRXQZZCCZ-UHFFFAOYSA-N
MW255.94 g/mol
LogP2.99
Rot. Bonds2

About 1,1-dibromo-2-methylpent-1-en-3-one

1,1-dibromo-2-methylpent-1-en-3-one (PubChem CID 102588025) has the molecular formula C6H8Br2O and a molecular weight of 255.94 g/mol. Its IUPAC name is 1,1-dibromo-2-methylpent-1-en-3-one.

Molecular Properties

Compound Name1,1-dibromo-2-methylpent-1-en-3-one
PubChem CID102588025
Molecular FormulaC6H8Br2O
Molecular Weight255.94 g/mol
Exact Mass253.89
IUPAC Name1,1-dibromo-2-methylpent-1-en-3-one
SMILESCCC(=O)C(C)=C(Br)Br
InChIInChI=1S/C6H8Br2O/c1-3-5(9)4(2)6(7)8/h3H2,1-2H3
InChIKeyGRYLASRXQZZCCZ-UHFFFAOYSA-N
XLogP2.99
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.94
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3,3-dibromo-2-methylprop-2-enoate
CID 20573966
(Z)-4-methyl-5-methylsulfanylhex-4-en-3-one
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4-ethyl-5-methylhex-4-en-3-one
CID 130026658
CID 159579687
CID 159579687
europium;pentane-2,3-dione
CID 162017929
pentane-2,3-dione;vanadium
CID 157322907
neodymium;pentane-2,3-dione
CID 160925961
CID 161186115
CID 161186115
4-bromohex-4-en-3-one
CID 57358764
antimony(3+);propanoate;diacetate
CID 23464193
bis(cobalt(2+));propanoate;diacetate
CID 173406713
(E)-3-methyl-4-oxohex-2-enal
CID 59030233

Frequently Asked Questions

What is the IUPAC name of 1,1-dibromo-2-methylpent-1-en-3-one?
The IUPAC name of 1,1-dibromo-2-methylpent-1-en-3-one (CID 102588025) is 1,1-dibromo-2-methylpent-1-en-3-one.
What is the SMILES notation for 1,1-dibromo-2-methylpent-1-en-3-one?
The canonical SMILES for 1,1-dibromo-2-methylpent-1-en-3-one is CCC(=O)C(C)=C(Br)Br.
What is the InChIKey of 1,1-dibromo-2-methylpent-1-en-3-one?
The InChIKey is GRYLASRXQZZCCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8Br2O/c1-3-5(9)4(2)6(7)8/h3H2,1-2H3.
What are the key properties of 1,1-dibromo-2-methylpent-1-en-3-one?
1,1-dibromo-2-methylpent-1-en-3-one has a molecular weight of 255.94 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dibromo-2-methylpent-1-en-3-one is sourced from PubChem (CID 102588025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).