1-bromocyclohepta-1,3,5-triene

C7H7Br — CID 13040209

IUPAC1-bromocyclohepta-1,3,5-triene
SMILESBrC1=CC=CC=CC1
InChIInChI=1S/C7H7Br/c8-7-5-3-1-2-4-6-7/h1-5H,6H2
InChIKeyXTFBPCRZHBLPLC-UHFFFAOYSA-N
MW171.04 g/mol
LogP2.78
Rot. Bonds

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

1-bromocyclohepta-1,3,5-triene (PubChem CID 13040209) has the molecular formula C7H7Br and a molecular weight of 171.04 g/mol. Its IUPAC name is 1-bromocyclohepta-1,3,5-triene.

Molecular Properties

Compound Name1-bromocyclohepta-1,3,5-triene
PubChem CID13040209
Molecular FormulaC7H7Br
Molecular Weight171.04 g/mol
Exact Mass169.97
IUPAC Name1-bromocyclohepta-1,3,5-triene
SMILESBrC1=CC=CC=CC1
InChIInChI=1S/C7H7Br/c8-7-5-3-1-2-4-6-7/h1-5H,6H2
InChIKeyXTFBPCRZHBLPLC-UHFFFAOYSA-N
XLogP2.78
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 ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-bromocyclohepta-1,3,5-triene?
The IUPAC name of 1-bromocyclohepta-1,3,5-triene (CID 13040209) is 1-bromocyclohepta-1,3,5-triene.
What is the SMILES notation for 1-bromocyclohepta-1,3,5-triene?
The canonical SMILES for 1-bromocyclohepta-1,3,5-triene is BrC1=CC=CC=CC1.
What is the InChIKey of 1-bromocyclohepta-1,3,5-triene?
The InChIKey is XTFBPCRZHBLPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7Br/c8-7-5-3-1-2-4-6-7/h1-5H,6H2.
What are the key properties of 1-bromocyclohepta-1,3,5-triene?
1-bromocyclohepta-1,3,5-triene has a molecular weight of 171.04 g/mol, XLogP of 2.78, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromocyclohepta-1,3,5-triene is sourced from PubChem (CID 13040209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).