3-bromocyclohepta-1,3,5-triene

C7H7Br — CID 14897397

IUPAC3-bromocyclohepta-1,3,5-triene
SMILESBrC1=CC=CCC=C1
InChIInChI=1S/C7H7Br/c8-7-5-3-1-2-4-6-7/h1,3-6H,2H2
InChIKeyPKFSFRFBJYVOBN-UHFFFAOYSA-N
MW171.04 g/mol
LogP2.78
Rot. Bonds

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

3-bromocyclohepta-1,3,5-triene (PubChem CID 14897397) has the molecular formula C7H7Br and a molecular weight of 171.04 g/mol. Its IUPAC name is 3-bromocyclohepta-1,3,5-triene.

Molecular Properties

Compound Name3-bromocyclohepta-1,3,5-triene
PubChem CID14897397
Molecular FormulaC7H7Br
Molecular Weight171.04 g/mol
Exact Mass169.97
IUPAC Name3-bromocyclohepta-1,3,5-triene
SMILESBrC1=CC=CCC=C1
InChIInChI=1S/C7H7Br/c8-7-5-3-1-2-4-6-7/h1,3-6H,2H2
InChIKeyPKFSFRFBJYVOBN-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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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
Dibromocyclopentadiene
CID 67503363
5-Brom-5-methyl-1,3-cyclopentadien
CID 90980261
Bromotropylium bromide
CID 91404962
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

Frequently Asked Questions

What is the IUPAC name of 3-bromocyclohepta-1,3,5-triene?
The IUPAC name of 3-bromocyclohepta-1,3,5-triene (CID 14897397) is 3-bromocyclohepta-1,3,5-triene.
What is the SMILES notation for 3-bromocyclohepta-1,3,5-triene?
The canonical SMILES for 3-bromocyclohepta-1,3,5-triene is BrC1=CC=CCC=C1.
What is the InChIKey of 3-bromocyclohepta-1,3,5-triene?
The InChIKey is PKFSFRFBJYVOBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7Br/c8-7-5-3-1-2-4-6-7/h1,3-6H,2H2.
What are the key properties of 3-bromocyclohepta-1,3,5-triene?
3-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 3-bromocyclohepta-1,3,5-triene is sourced from PubChem (CID 14897397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).