1,5-dibromopentane-2,3-dione

C5H6Br2O2 — CID 19839139

IUPAC1,5-dibromopentane-2,3-dione
SMILESO=C(CBr)C(=O)CCBr
InChIInChI=1S/C5H6Br2O2/c6-2-1-4(8)5(9)3-7/h1-3H2
InChIKeyWLBBMGRMSPHPFB-UHFFFAOYSA-N
MW257.91 g/mol
LogP1.30
Rot. Bonds4

About 1,5-dibromopentane-2,3-dione

1,5-dibromopentane-2,3-dione (PubChem CID 19839139) has the molecular formula C5H6Br2O2 and a molecular weight of 257.91 g/mol. Its IUPAC name is 1,5-dibromopentane-2,3-dione.

Molecular Properties

Compound Name1,5-dibromopentane-2,3-dione
PubChem CID19839139
Molecular FormulaC5H6Br2O2
Molecular Weight257.91 g/mol
Exact Mass255.87
IUPAC Name1,5-dibromopentane-2,3-dione
SMILESO=C(CBr)C(=O)CCBr
InChIInChI=1S/C5H6Br2O2/c6-2-1-4(8)5(9)3-7/h1-3H2
InChIKeyWLBBMGRMSPHPFB-UHFFFAOYSA-N
XLogP1.30
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.91
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3-bromopropanoate
CID 6993466
3-bromo-2-oxo(113C)propanoic acid
CID 71309298
3-bromo-2-oxopropanoyl chloride
CID 54361054
3-bromopropanoic acid;hydrobromide
CID 141443464
3-bromopropanoic acid;methane
CID 87431131
sodium 2-bromoacetate
CID 23675628
3-bromopropanoic acid;ethanol
CID 159489892
1,7-dibromo-4,4-dimethylheptane-3,5-dione
CID 19839144
1,3,4-tribromobut-3-en-2-one
CID 74051970
3-bromo-N-methylpropanamide
CID 23033748
lithium 4-bromobutanoate
CID 23701055
(Z)-1,3,4-tribromobut-3-en-2-one
CID 23426736

Frequently Asked Questions

What is the IUPAC name of 1,5-dibromopentane-2,3-dione?
The IUPAC name of 1,5-dibromopentane-2,3-dione (CID 19839139) is 1,5-dibromopentane-2,3-dione.
What is the SMILES notation for 1,5-dibromopentane-2,3-dione?
The canonical SMILES for 1,5-dibromopentane-2,3-dione is O=C(CBr)C(=O)CCBr.
What is the InChIKey of 1,5-dibromopentane-2,3-dione?
The InChIKey is WLBBMGRMSPHPFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6Br2O2/c6-2-1-4(8)5(9)3-7/h1-3H2.
What are the key properties of 1,5-dibromopentane-2,3-dione?
1,5-dibromopentane-2,3-dione has a molecular weight of 257.91 g/mol, XLogP of 1.30, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dibromopentane-2,3-dione is sourced from PubChem (CID 19839139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).