3-bromo-4-(1-bromobutyl)-2-methyl-2H-furan-5-one

C9H12Br2O2 — CID 5324132

IUPAC3-bromo-4-(1-bromobutyl)-2-methyl-2H-furan-5-one
SMILESCCCC(Br)C1=C(Br)C(C)OC1=O
InChIInChI=1S/C9H12Br2O2/c1-3-4-6(10)7-8(11)5(2)13-9(7)12/h5-6H,3-4H2,1-2H3
InChIKeyPDKGSHDKVRFLJR-UHFFFAOYSA-N
MW312.00 g/mol
LogP3.14
Rot. Bonds3

About 3-bromo-4-(1-bromobutyl)-2-methyl-2H-furan-5-one

3-bromo-4-(1-bromobutyl)-2-methyl-2H-furan-5-one (PubChem CID 5324132) has the molecular formula C9H12Br2O2 and a molecular weight of 312.00 g/mol. Its IUPAC name is 3-bromo-4-(1-bromobutyl)-2-methyl-2H-furan-5-one.

Molecular Properties

Compound Name3-bromo-4-(1-bromobutyl)-2-methyl-2H-furan-5-one
PubChem CID5324132
Molecular FormulaC9H12Br2O2
Molecular Weight312.00 g/mol
Exact Mass309.92
IUPAC Name3-bromo-4-(1-bromobutyl)-2-methyl-2H-furan-5-one
SMILESCCCC(Br)C1=C(Br)C(C)OC1=O
InChIInChI=1S/C9H12Br2O2/c1-3-4-6(10)7-8(11)5(2)13-9(7)12/h5-6H,3-4H2,1-2H3
InChIKeyPDKGSHDKVRFLJR-UHFFFAOYSA-N
XLogP3.14
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 ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-bromo-4-(1-bromobutyl)-2-methyl-2H-furan-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1R)-1-[(5Z)-4-bromo-5-(bromomethylene)-2-oxo-3-furyl]butyl] acetate
CID 6475695
2(5H)-Furanone, 4-bromo-3-butyl-5-(dibromomethylene)-
CID 362385
4-Bromo-5-(Bromomethylene)-3-Butyl-2(5H)-Furanone
CID 9839657
[(1R)-1-[4-bromo-5-(dibromomethylidene)-2-oxofuran-3-yl]butyl] acetate
CID 21729105
Acetoxyfimbrolide
CID 10090405
[(1R)-1-[(5S)-4-bromo-5-(dibromomethyl)-5-methoxy-2-oxofuran-3-yl]butyl] acetate
CID 21773482
4-Bromo-3-butyl-5-(dibromomethyl)-5-methoxyfuran-2-one
CID 44583890
(5Z)-4-bromo-3-(1-bromobutyl)-5-(bromomethylidene)furan-2-one
CID 21024128
Fimbrolide
CID 9796693
[(1R)-1-[(5R)-4-bromo-5-(dibromomethyl)-5-methoxy-2-oxofuran-3-yl]butyl] acetate
CID 21773481
3-(1-Acetoxybutyl)-4-bromo-5-bromo-methylene-2(5h)-furanone
CID 11057673
[(1R)-1-[4-bromo-5-(bromomethylidene)-2-oxofuran-3-yl]butyl] acetate
CID 479937

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(1-bromobutyl)-2-methyl-2H-furan-5-one?
The IUPAC name of 3-bromo-4-(1-bromobutyl)-2-methyl-2H-furan-5-one (CID 5324132) is 3-bromo-4-(1-bromobutyl)-2-methyl-2H-furan-5-one.
What is the SMILES notation for 3-bromo-4-(1-bromobutyl)-2-methyl-2H-furan-5-one?
The canonical SMILES for 3-bromo-4-(1-bromobutyl)-2-methyl-2H-furan-5-one is CCCC(Br)C1=C(Br)C(C)OC1=O.
What is the InChIKey of 3-bromo-4-(1-bromobutyl)-2-methyl-2H-furan-5-one?
The InChIKey is PDKGSHDKVRFLJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12Br2O2/c1-3-4-6(10)7-8(11)5(2)13-9(7)12/h5-6H,3-4H2,1-2H3.
What are the key properties of 3-bromo-4-(1-bromobutyl)-2-methyl-2H-furan-5-one?
3-bromo-4-(1-bromobutyl)-2-methyl-2H-furan-5-one has a molecular weight of 312.00 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(1-bromobutyl)-2-methyl-2H-furan-5-one is sourced from PubChem (CID 5324132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).