6-bromohepta-1,3,5-triene

C7H9Br — CID 123654102

IUPAC6-bromohepta-1,3,5-triene
SMILESC=CC=CC=C(C)Br
InChIInChI=1S/C7H9Br/c1-3-4-5-6-7(2)8/h3-6H,1H2,2H3
InChIKeyBMXOSOWSLZMRCU-UHFFFAOYSA-N
MW173.05 g/mol
LogP3.03
Rot. Bonds2

About 6-bromohepta-1,3,5-triene

6-bromohepta-1,3,5-triene (PubChem CID 123654102) has the molecular formula C7H9Br and a molecular weight of 173.05 g/mol. Its IUPAC name is 6-bromohepta-1,3,5-triene.

Molecular Properties

Compound Name6-bromohepta-1,3,5-triene
PubChem CID123654102
Molecular FormulaC7H9Br
Molecular Weight173.05 g/mol
Exact Mass171.99
IUPAC Name6-bromohepta-1,3,5-triene
SMILESC=CC=CC=C(C)Br
InChIInChI=1S/C7H9Br/c1-3-4-5-6-7(2)8/h3-6H,1H2,2H3
InChIKeyBMXOSOWSLZMRCU-UHFFFAOYSA-N
XLogP3.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.05
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromohepta-1,3,5-triene?
The IUPAC name of 6-bromohepta-1,3,5-triene (CID 123654102) is 6-bromohepta-1,3,5-triene.
What is the SMILES notation for 6-bromohepta-1,3,5-triene?
The canonical SMILES for 6-bromohepta-1,3,5-triene is C=CC=CC=C(C)Br.
What is the InChIKey of 6-bromohepta-1,3,5-triene?
The InChIKey is BMXOSOWSLZMRCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9Br/c1-3-4-5-6-7(2)8/h3-6H,1H2,2H3.
What are the key properties of 6-bromohepta-1,3,5-triene?
6-bromohepta-1,3,5-triene has a molecular weight of 173.05 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromohepta-1,3,5-triene is sourced from PubChem (CID 123654102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).