1,1,2,3,4,6-hexabromohexane

C6H8Br6 — CID 18619064

IUPAC1,1,2,3,4,6-hexabromohexane
SMILESBrCCC(Br)C(Br)C(Br)C(Br)Br
InChIInChI=1S/C6H8Br6/c7-2-1-3(8)4(9)5(10)6(11)12/h3-6H,1-2H2
InChIKeyDNSWZDWIAZIFRT-UHFFFAOYSA-N
MW559.55 g/mol
LogP5.18
Rot. Bonds5

About 1,1,2,3,4,6-hexabromohexane

1,1,2,3,4,6-hexabromohexane (PubChem CID 18619064) has the molecular formula C6H8Br6 and a molecular weight of 559.55 g/mol. Its IUPAC name is 1,1,2,3,4,6-hexabromohexane.

Molecular Properties

Compound Name1,1,2,3,4,6-hexabromohexane
PubChem CID18619064
Molecular FormulaC6H8Br6
Molecular Weight559.55 g/mol
Exact Mass553.57
IUPAC Name1,1,2,3,4,6-hexabromohexane
SMILESBrCCC(Br)C(Br)C(Br)C(Br)Br
InChIInChI=1S/C6H8Br6/c7-2-1-3(8)4(9)5(10)6(11)12/h3-6H,1-2H2
InChIKeyDNSWZDWIAZIFRT-UHFFFAOYSA-N
XLogP5.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.55
LogP ≤ 55.18
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

(3S)-1,3-dibromo-4-methylpentane
CID 129433792
1,3-dibromo-4,6-dichlorohexane
CID 57439885
1,2,3,4,5,12-hexabromododecan-1-ol
CID 175064972
1,3-dibromopropan-1-ol
CID 18177636
2,3,4,4-tetrabromobutan-1-amine
CID 19431700
1,8,9,18-tetrabromooctadecane
CID 54213265
bromo 2,3,4,5,18-pentabromo-16-methyloctadecanoate
CID 174438737
2-bromoethyl(trimethyl)phosphanium
CID 22909796
3-bromo-1,1-difluoropropane
CID 18504245
1,3-dibromobutane;1,3-dibromopropane
CID 160634915
2,4-dibromobutanal
CID 19782773
1,3-dibromo-1-methoxypropane
CID 14083729

Frequently Asked Questions

What is the IUPAC name of 1,1,2,3,4,6-hexabromohexane?
The IUPAC name of 1,1,2,3,4,6-hexabromohexane (CID 18619064) is 1,1,2,3,4,6-hexabromohexane.
What is the SMILES notation for 1,1,2,3,4,6-hexabromohexane?
The canonical SMILES for 1,1,2,3,4,6-hexabromohexane is BrCCC(Br)C(Br)C(Br)C(Br)Br.
What is the InChIKey of 1,1,2,3,4,6-hexabromohexane?
The InChIKey is DNSWZDWIAZIFRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8Br6/c7-2-1-3(8)4(9)5(10)6(11)12/h3-6H,1-2H2.
What are the key properties of 1,1,2,3,4,6-hexabromohexane?
1,1,2,3,4,6-hexabromohexane has a molecular weight of 559.55 g/mol, XLogP of 5.18, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,3,4,6-hexabromohexane is sourced from PubChem (CID 18619064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).