1,3-dibromobutane

C4H8Br2 — CID 7889

IUPAC1,3-dibromobutane
SMILESCC(Br)CCBr
InChIInChI=1S/C4H8Br2/c1-4(6)2-3-5/h4H,2-3H2,1H3
InChIKeyXZNGUVQDFJHPLU-UHFFFAOYSA-N
MW215.92 g/mol
LogP2.55
Rot. Bonds2

About 1,3-dibromobutane

1,3-dibromobutane (PubChem CID 7889) has the molecular formula C4H8Br2 and a molecular weight of 215.92 g/mol. Its IUPAC name is 1,3-dibromobutane.

Molecular Properties

Compound Name1,3-dibromobutane
PubChem CID7889
Molecular FormulaC4H8Br2
Molecular Weight215.92 g/mol
Exact Mass213.90
IUPAC Name1,3-dibromobutane
SMILESCC(Br)CCBr
InChIInChI=1S/C4H8Br2/c1-4(6)2-3-5/h4H,2-3H2,1H3
InChIKeyXZNGUVQDFJHPLU-UHFFFAOYSA-N
XLogP2.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.92
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

Butyl bromide
CID 8002
2-Bromobutane
CID 6554
1,2-Dibromopropane
CID 6553
2-Bromopentane
CID 7890
1,4-Dibromobutane
CID 8056
2,3-Dibromobutane
CID 21508
1,4-Dibromopentane
CID 79082
Propane, 1,2-dibromo-2-methyl-
CID 222657
1,2,3-Tribromo-2-methylpropane
CID 92137
1,2-Dibromobutane
CID 10792
3-Bromopentane
CID 15738
2,5-Dibromohexane
CID 91232

Frequently Asked Questions

What is the IUPAC name of 1,3-dibromobutane?
The IUPAC name of 1,3-dibromobutane (CID 7889) is 1,3-dibromobutane.
What is the SMILES notation for 1,3-dibromobutane?
The canonical SMILES for 1,3-dibromobutane is CC(Br)CCBr.
What is the InChIKey of 1,3-dibromobutane?
The InChIKey is XZNGUVQDFJHPLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8Br2/c1-4(6)2-3-5/h4H,2-3H2,1H3.
What are the key properties of 1,3-dibromobutane?
1,3-dibromobutane has a molecular weight of 215.92 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibromobutane is sourced from PubChem (CID 7889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).