3-bromocyclohexa-1,4-diene

C6H7Br — CID 527565

IUPAC3-bromocyclohexa-1,4-diene
SMILESBrC1C=CCC=C1
InChIInChI=1S/C6H7Br/c7-6-4-2-1-3-5-6/h2-6H,1H2
InChIKeyKZXYAVCLVOWUHC-UHFFFAOYSA-N
MW159.03 g/mol
LogP2.27
Rot. Bonds

About 3-bromocyclohexa-1,4-diene

3-bromocyclohexa-1,4-diene (PubChem CID 527565) has the molecular formula C6H7Br and a molecular weight of 159.03 g/mol. Its IUPAC name is 3-bromocyclohexa-1,4-diene.

Molecular Properties

Compound Name3-bromocyclohexa-1,4-diene
PubChem CID527565
Molecular FormulaC6H7Br
Molecular Weight159.03 g/mol
Exact Mass157.97
IUPAC Name3-bromocyclohexa-1,4-diene
SMILESBrC1C=CCC=C1
InChIInChI=1S/C6H7Br/c7-6-4-2-1-3-5-6/h2-6H,1H2
InChIKeyKZXYAVCLVOWUHC-UHFFFAOYSA-N
XLogP2.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.03
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromocyclohexa-1,4-diene?
The IUPAC name of 3-bromocyclohexa-1,4-diene (CID 527565) is 3-bromocyclohexa-1,4-diene.
What is the SMILES notation for 3-bromocyclohexa-1,4-diene?
The canonical SMILES for 3-bromocyclohexa-1,4-diene is BrC1C=CCC=C1.
What is the InChIKey of 3-bromocyclohexa-1,4-diene?
The InChIKey is KZXYAVCLVOWUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7Br/c7-6-4-2-1-3-5-6/h2-6H,1H2.
What are the key properties of 3-bromocyclohexa-1,4-diene?
3-bromocyclohexa-1,4-diene has a molecular weight of 159.03 g/mol, XLogP of 2.27, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromocyclohexa-1,4-diene is sourced from PubChem (CID 527565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).