1,1-dibromobutane-2,3-dione

C4H4Br2O2 — CID 54234257

IUPAC1,1-dibromobutane-2,3-dione
SMILESCC(=O)C(=O)C(Br)Br
InChIInChI=1S/C4H4Br2O2/c1-2(7)3(8)4(5)6/h4H,1H3
InChIKeyQLKFLGBHNAXDEO-UHFFFAOYSA-N
MW243.88 g/mol
LogP1.26
Rot. Bonds2

About 1,1-dibromobutane-2,3-dione

1,1-dibromobutane-2,3-dione (PubChem CID 54234257) has the molecular formula C4H4Br2O2 and a molecular weight of 243.88 g/mol. Its IUPAC name is 1,1-dibromobutane-2,3-dione.

Molecular Properties

Compound Name1,1-dibromobutane-2,3-dione
PubChem CID54234257
Molecular FormulaC4H4Br2O2
Molecular Weight243.88 g/mol
Exact Mass241.86
IUPAC Name1,1-dibromobutane-2,3-dione
SMILESCC(=O)C(=O)C(Br)Br
InChIInChI=1S/C4H4Br2O2/c1-2(7)3(8)4(5)6/h4H,1H3
InChIKeyQLKFLGBHNAXDEO-UHFFFAOYSA-N
XLogP1.26
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.88
LogP ≤ 51.26
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

bromoform;propan-2-one
CID 174299446
4-bromohexan-3-one
CID 119097290
1,1-diaminobutane-2,3-dione
CID 174747783
3,4-dibromohexane-2,5-dione
CID 87317184
(4S,5S)-4,5-dihydroxyhexane-2,3-dione
CID 57392938
4-ethyl-5-hydroxyhexane-2,3-dione
CID 90904754
(Z)-5-bromo-3-methylhex-3-en-2-one
CID 163966272
(4S)-4,5,5-trimethylhexane-2,3-dione
CID 13299605
4,5-dihydroxy(113C)pentane-2,3-dione
CID 11506457
benzene;4-chlorohexane-2,3-dione
CID 175219407
3-(2-bromobutylidene)pentane-2,4-dione
CID 135049879
2,2-dibromoethanethioic S-acid
CID 54274330

Frequently Asked Questions

What is the IUPAC name of 1,1-dibromobutane-2,3-dione?
The IUPAC name of 1,1-dibromobutane-2,3-dione (CID 54234257) is 1,1-dibromobutane-2,3-dione.
What is the SMILES notation for 1,1-dibromobutane-2,3-dione?
The canonical SMILES for 1,1-dibromobutane-2,3-dione is CC(=O)C(=O)C(Br)Br.
What is the InChIKey of 1,1-dibromobutane-2,3-dione?
The InChIKey is QLKFLGBHNAXDEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4Br2O2/c1-2(7)3(8)4(5)6/h4H,1H3.
What are the key properties of 1,1-dibromobutane-2,3-dione?
1,1-dibromobutane-2,3-dione has a molecular weight of 243.88 g/mol, XLogP of 1.26, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dibromobutane-2,3-dione is sourced from PubChem (CID 54234257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).