7,7-dibromocyclohepta-1,3,5-triene

C7H6Br2 — CID 91404962

IUPAC7,7-dibromocyclohepta-1,3,5-triene
SMILESBrC1(Br)C=CC=CC=C1
InChIInChI=1S/C7H6Br2/c8-7(9)5-3-1-2-4-6-7/h1-6H
InChIKeyYUYUCMHGAKHCBG-UHFFFAOYSA-N
MW249.93 g/mol
LogP3.15
Rot. Bonds

About 7,7-dibromocyclohepta-1,3,5-triene

7,7-dibromocyclohepta-1,3,5-triene (PubChem CID 91404962) has the molecular formula C7H6Br2 and a molecular weight of 249.93 g/mol. Its IUPAC name is 7,7-dibromocyclohepta-1,3,5-triene.

Molecular Properties

Compound Name7,7-dibromocyclohepta-1,3,5-triene
PubChem CID91404962
Molecular FormulaC7H6Br2
Molecular Weight249.93 g/mol
Exact Mass247.88
IUPAC Name7,7-dibromocyclohepta-1,3,5-triene
SMILESBrC1(Br)C=CC=CC=C1
InChIInChI=1S/C7H6Br2/c8-7(9)5-3-1-2-4-6-7/h1-6H
InChIKeyYUYUCMHGAKHCBG-UHFFFAOYSA-N
XLogP3.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.93
LogP ≤ 53.15
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

1,3-Cyclohexadiene, 2-bromo
CID 527551
5-Bromo-1,3-cyclopentadiene
CID 11984638
2-Bromocyclopenta-1,3-diene
CID 12133792
1-Bromocyclopentadiene
CID 12559370
7-Bromocyclohepta-1,3,5-triene
CID 12647108
1-Bromocyclohepta-1,3,5-triene
CID 13040209
3-Bromocycloheptatriene
CID 14897397
Dibromocyclopentadiene
CID 67503363
5-Bromo-1-fluorocyclohepta-1,3,5-triene
CID 70302484
2-Bromo-1-fluorocyclohepta-1,3,5-triene
CID 141909556
2-Bromo-5,7-difluorocyclohepta-1,3,5-triene
CID 142881219
7-Bromo-3-fluorocyclohepta-1,3,5-triene
CID 143684073

Frequently Asked Questions

What is the IUPAC name of 7,7-dibromocyclohepta-1,3,5-triene?
The IUPAC name of 7,7-dibromocyclohepta-1,3,5-triene (CID 91404962) is 7,7-dibromocyclohepta-1,3,5-triene.
What is the SMILES notation for 7,7-dibromocyclohepta-1,3,5-triene?
The canonical SMILES for 7,7-dibromocyclohepta-1,3,5-triene is BrC1(Br)C=CC=CC=C1.
What is the InChIKey of 7,7-dibromocyclohepta-1,3,5-triene?
The InChIKey is YUYUCMHGAKHCBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6Br2/c8-7(9)5-3-1-2-4-6-7/h1-6H.
What are the key properties of 7,7-dibromocyclohepta-1,3,5-triene?
7,7-dibromocyclohepta-1,3,5-triene has a molecular weight of 249.93 g/mol, XLogP of 3.15, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dibromocyclohepta-1,3,5-triene is sourced from PubChem (CID 91404962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).