4,5-dibromo-3-butyl-5-methylfuran-2-one

C9H12Br2O2 — CID 10470736

IUPAC4,5-dibromo-3-butyl-5-methylfuran-2-one
SMILESCCCCC1=C(Br)C(C)(Br)OC1=O
InChIInChI=1S/C9H12Br2O2/c1-3-4-5-6-7(10)9(2,11)13-8(6)12/h3-5H2,1-2H3
InChIKeyKQZBHAZIANBMOH-UHFFFAOYSA-N
MW312.00 g/mol
LogP3.49
Rot. Bonds3

About 4,5-dibromo-3-butyl-5-methylfuran-2-one

4,5-dibromo-3-butyl-5-methylfuran-2-one (PubChem CID 10470736) has the molecular formula C9H12Br2O2 and a molecular weight of 312.00 g/mol. Its IUPAC name is 4,5-dibromo-3-butyl-5-methylfuran-2-one.

Molecular Properties

Compound Name4,5-dibromo-3-butyl-5-methylfuran-2-one
PubChem CID10470736
Molecular FormulaC9H12Br2O2
Molecular Weight312.00 g/mol
Exact Mass309.92
IUPAC Name4,5-dibromo-3-butyl-5-methylfuran-2-one
SMILESCCCCC1=C(Br)C(C)(Br)OC1=O
InChIInChI=1S/C9H12Br2O2/c1-3-4-5-6-7(10)9(2,11)13-8(6)12/h3-5H2,1-2H3
InChIKeyKQZBHAZIANBMOH-UHFFFAOYSA-N
XLogP3.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.00
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2(5H)-Furanone, 4-bromo-3-butyl-5-(dibromomethylene)-
CID 362385
4-Bromo-5-(Bromomethylene)-3-Butyl-2(5H)-Furanone
CID 9839657
3-(1-Bromobutyl)-5-(dibromomethylidene)furan-2-one
CID 9865120
Vatikjqhkghwik-uhfffaoysa-
CID 9815158
4-Bromo-3-butyl-5-(dibromomethyl)-5-methoxyfuran-2-one
CID 44583890
(5Z)-4-Bromo-3-(1-bromohexyl)-5-(bromomethylene)-2(5H)-furanone
CID 9854059
(5Z)-4-bromo-3-(1-bromobutyl)-5-(bromomethylidene)furan-2-one
CID 21024128
Bromohexylmaleic Anhydride
CID 52942342
Fimbrolide
CID 9796693
CID 54374244
CID 54374244
4-Bromo-3-butyl-5-(dibromomethyl)-5-hydroxy-2(5h)-furanone
CID 14017701
(5R)-4-bromo-3-butyl-5-(dibromomethyl)-5-methoxyfuran-2-one
CID 162864252

Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-3-butyl-5-methylfuran-2-one?
The IUPAC name of 4,5-dibromo-3-butyl-5-methylfuran-2-one (CID 10470736) is 4,5-dibromo-3-butyl-5-methylfuran-2-one.
What is the SMILES notation for 4,5-dibromo-3-butyl-5-methylfuran-2-one?
The canonical SMILES for 4,5-dibromo-3-butyl-5-methylfuran-2-one is CCCCC1=C(Br)C(C)(Br)OC1=O.
What is the InChIKey of 4,5-dibromo-3-butyl-5-methylfuran-2-one?
The InChIKey is KQZBHAZIANBMOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12Br2O2/c1-3-4-5-6-7(10)9(2,11)13-8(6)12/h3-5H2,1-2H3.
What are the key properties of 4,5-dibromo-3-butyl-5-methylfuran-2-one?
4,5-dibromo-3-butyl-5-methylfuran-2-one has a molecular weight of 312.00 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-3-butyl-5-methylfuran-2-one is sourced from PubChem (CID 10470736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).