1,2-dibromopentan-3-one

C5H8Br2O — CID 15193415

IUPAC1,2-dibromopentan-3-one
SMILESCCC(=O)C(Br)CBr
InChIInChI=1S/C5H8Br2O/c1-2-5(8)4(7)3-6/h4H,2-3H2,1H3
InChIKeyMGUUXGZTJGZSDH-UHFFFAOYSA-N
MW243.93 g/mol
LogP2.12
Rot. Bonds3

About 1,2-dibromopentan-3-one

1,2-dibromopentan-3-one (PubChem CID 15193415) has the molecular formula C5H8Br2O and a molecular weight of 243.93 g/mol. Its IUPAC name is 1,2-dibromopentan-3-one.

Molecular Properties

Compound Name1,2-dibromopentan-3-one
PubChem CID15193415
Molecular FormulaC5H8Br2O
Molecular Weight243.93 g/mol
Exact Mass241.89
IUPAC Name1,2-dibromopentan-3-one
SMILESCCC(=O)C(Br)CBr
InChIInChI=1S/C5H8Br2O/c1-2-5(8)4(7)3-6/h4H,2-3H2,1H3
InChIKeyMGUUXGZTJGZSDH-UHFFFAOYSA-N
XLogP2.12
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.93
LogP ≤ 52.12
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

4-bromohexan-3-one
CID 119097290
propanoyl 2,3-dibromopropanoate
CID 88675579
(3,4-dibromo-2-oxobutyl) acetate
CID 119097688
2,3-dibromo-N,N-diethylpropanamide
CID 86249575
propyl 2,3-dibromopropanoate
CID 522726
1,2-dibromo-6-hydroxy-5,5-bis(hydroxymethyl)hexan-3-one
CID 58363735
2-bromo-1-(3,5-dichlorophenyl)pentan-3-one
CID 62395360
2-bromo-1-(4-chlorophenyl)pentan-3-one
CID 62396030
(5R)-5-(bromomethyl)-4,8-dimethylnonan-3-one
CID 174280527
2-bromo-1-(4-butylphenyl)pentan-3-one
CID 55071733
4-hydroxyheptane-3,5-dione;uranium
CID 59435078
3,4-dibromobutan-2-one;1,1,1-trichloropropan-2-one
CID 158986270

Frequently Asked Questions

What is the IUPAC name of 1,2-dibromopentan-3-one?
The IUPAC name of 1,2-dibromopentan-3-one (CID 15193415) is 1,2-dibromopentan-3-one.
What is the SMILES notation for 1,2-dibromopentan-3-one?
The canonical SMILES for 1,2-dibromopentan-3-one is CCC(=O)C(Br)CBr.
What is the InChIKey of 1,2-dibromopentan-3-one?
The InChIKey is MGUUXGZTJGZSDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8Br2O/c1-2-5(8)4(7)3-6/h4H,2-3H2,1H3.
What are the key properties of 1,2-dibromopentan-3-one?
1,2-dibromopentan-3-one has a molecular weight of 243.93 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dibromopentan-3-one is sourced from PubChem (CID 15193415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).