2-bromohexa-1,3,5-triene

C6H7Br — CID 91549125

IUPAC2-bromohexa-1,3,5-triene
SMILESC=CC=CC(=C)Br
InChIInChI=1S/C6H7Br/c1-3-4-5-6(2)7/h3-5H,1-2H2
InChIKeyPBAQKDSFNGFYRL-UHFFFAOYSA-N
MW159.03 g/mol
LogP2.64
Rot. Bonds2

About 2-bromohexa-1,3,5-triene

2-bromohexa-1,3,5-triene (PubChem CID 91549125) has the molecular formula C6H7Br and a molecular weight of 159.03 g/mol. Its IUPAC name is 2-bromohexa-1,3,5-triene.

Molecular Properties

Compound Name2-bromohexa-1,3,5-triene
PubChem CID91549125
Molecular FormulaC6H7Br
Molecular Weight159.03 g/mol
Exact Mass157.97
IUPAC Name2-bromohexa-1,3,5-triene
SMILESC=CC=CC(=C)Br
InChIInChI=1S/C6H7Br/c1-3-4-5-6(2)7/h3-5H,1-2H2
InChIKeyPBAQKDSFNGFYRL-UHFFFAOYSA-N
XLogP2.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.03
LogP ≤ 52.64
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 2-bromohexa-1,3,5-triene?
The IUPAC name of 2-bromohexa-1,3,5-triene (CID 91549125) is 2-bromohexa-1,3,5-triene.
What is the SMILES notation for 2-bromohexa-1,3,5-triene?
The canonical SMILES for 2-bromohexa-1,3,5-triene is C=CC=CC(=C)Br.
What is the InChIKey of 2-bromohexa-1,3,5-triene?
The InChIKey is PBAQKDSFNGFYRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7Br/c1-3-4-5-6(2)7/h3-5H,1-2H2.
What are the key properties of 2-bromohexa-1,3,5-triene?
2-bromohexa-1,3,5-triene has a molecular weight of 159.03 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromohexa-1,3,5-triene is sourced from PubChem (CID 91549125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).