1,1,1,2,2,3,3-heptabromobutane

C4H3Br7 — CID 91407354

IUPAC1,1,1,2,2,3,3-heptabromobutane
SMILESCC(Br)(Br)C(Br)(Br)C(Br)(Br)Br
InChIInChI=1S/C4H3Br7/c1-2(5,6)3(7,8)4(9,10)11/h1H3
InChIKeyRNALDIRMCFXNDL-UHFFFAOYSA-N
MW610.40 g/mol
LogP5.82
Rot. Bonds1

About 1,1,1,2,2,3,3-heptabromobutane

1,1,1,2,2,3,3-heptabromobutane (PubChem CID 91407354) has the molecular formula C4H3Br7 and a molecular weight of 610.40 g/mol. Its IUPAC name is 1,1,1,2,2,3,3-heptabromobutane.

Molecular Properties

Compound Name1,1,1,2,2,3,3-heptabromobutane
PubChem CID91407354
Molecular FormulaC4H3Br7
Molecular Weight610.40 g/mol
Exact Mass603.45
IUPAC Name1,1,1,2,2,3,3-heptabromobutane
SMILESCC(Br)(Br)C(Br)(Br)C(Br)(Br)Br
InChIInChI=1S/C4H3Br7/c1-2(5,6)3(7,8)4(9,10)11/h1H3
InChIKeyRNALDIRMCFXNDL-UHFFFAOYSA-N
XLogP5.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.40
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,2,3,3-heptabromobutane?
The IUPAC name of 1,1,1,2,2,3,3-heptabromobutane (CID 91407354) is 1,1,1,2,2,3,3-heptabromobutane.
What is the SMILES notation for 1,1,1,2,2,3,3-heptabromobutane?
The canonical SMILES for 1,1,1,2,2,3,3-heptabromobutane is CC(Br)(Br)C(Br)(Br)C(Br)(Br)Br.
What is the InChIKey of 1,1,1,2,2,3,3-heptabromobutane?
The InChIKey is RNALDIRMCFXNDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3Br7/c1-2(5,6)3(7,8)4(9,10)11/h1H3.
What are the key properties of 1,1,1,2,2,3,3-heptabromobutane?
1,1,1,2,2,3,3-heptabromobutane has a molecular weight of 610.40 g/mol, XLogP of 5.82, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2,3,3-heptabromobutane is sourced from PubChem (CID 91407354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).