7-bromocyclohepta-1,3,5-triene

C7H7Br — CID 12647108

IUPAC7-bromocyclohepta-1,3,5-triene
SMILESBrC1C=CC=CC=C1
InChIInChI=1S/C7H7Br/c8-7-5-3-1-2-4-6-7/h1-7H
InChIKeyNIKWBXHFOWNFKZ-UHFFFAOYSA-N
MW171.04 g/mol
LogP2.43
Rot. Bonds

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

7-bromocyclohepta-1,3,5-triene (PubChem CID 12647108) has the molecular formula C7H7Br and a molecular weight of 171.04 g/mol. Its IUPAC name is 7-bromocyclohepta-1,3,5-triene.

Molecular Properties

Compound Name7-bromocyclohepta-1,3,5-triene
PubChem CID12647108
Molecular FormulaC7H7Br
Molecular Weight171.04 g/mol
Exact Mass169.97
IUPAC Name7-bromocyclohepta-1,3,5-triene
SMILESBrC1C=CC=CC=C1
InChIInChI=1S/C7H7Br/c8-7-5-3-1-2-4-6-7/h1-7H
InChIKeyNIKWBXHFOWNFKZ-UHFFFAOYSA-N
XLogP2.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.04
LogP ≤ 52.43
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

1,4-Cyclohexadiene, 6-bromo
CID 527565
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
1-Bromocyclohepta-1,3,5-triene
CID 13040209
3-Bromocycloheptatriene
CID 14897397
(3E)-6-bromohexa-1,3-diene
CID 15620122
6-Bromohexa-1,3-diene
CID 53836715
Dibromocyclopentadiene
CID 67503363
Bromotropylium bromide
CID 91404962
5-Bromo-1-fluorocyclohepta-1,3,5-triene
CID 70302484

Frequently Asked Questions

What is the IUPAC name of 7-bromocyclohepta-1,3,5-triene?
The IUPAC name of 7-bromocyclohepta-1,3,5-triene (CID 12647108) is 7-bromocyclohepta-1,3,5-triene.
What is the SMILES notation for 7-bromocyclohepta-1,3,5-triene?
The canonical SMILES for 7-bromocyclohepta-1,3,5-triene is BrC1C=CC=CC=C1.
What is the InChIKey of 7-bromocyclohepta-1,3,5-triene?
The InChIKey is NIKWBXHFOWNFKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7Br/c8-7-5-3-1-2-4-6-7/h1-7H.
What are the key properties of 7-bromocyclohepta-1,3,5-triene?
7-bromocyclohepta-1,3,5-triene has a molecular weight of 171.04 g/mol, XLogP of 2.43, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromocyclohepta-1,3,5-triene is sourced from PubChem (CID 12647108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).