1-bromocyclohexa-1,4-diene

C6H7Br — CID 527561

IUPAC1-bromocyclohexa-1,4-diene
SMILESBrC1=CCC=CC1
InChIInChI=1S/C6H7Br/c7-6-4-2-1-3-5-6/h1-2,5H,3-4H2
InChIKeyHBPTXOABIPHZOS-UHFFFAOYSA-N
MW159.03 g/mol
LogP2.62
Rot. Bonds

About 1-bromocyclohexa-1,4-diene

1-bromocyclohexa-1,4-diene (PubChem CID 527561) has the molecular formula C6H7Br and a molecular weight of 159.03 g/mol. Its IUPAC name is 1-bromocyclohexa-1,4-diene.

Molecular Properties

Compound Name1-bromocyclohexa-1,4-diene
PubChem CID527561
Molecular FormulaC6H7Br
Molecular Weight159.03 g/mol
Exact Mass157.97
IUPAC Name1-bromocyclohexa-1,4-diene
SMILESBrC1=CCC=CC1
InChIInChI=1S/C6H7Br/c7-6-4-2-1-3-5-6/h1-2,5H,3-4H2
InChIKeyHBPTXOABIPHZOS-UHFFFAOYSA-N
XLogP2.62
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 ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,4-Cyclohexadiene, 6-bromo
CID 527565
1,3-Cyclohexadiene, 2-bromo
CID 527551
1-Bromocyclopentadiene
CID 12559370
1-Bromocyclohepta-1,3,5-triene
CID 13040209
2,4,4,6-Tetrabrom-2,5-cyclohexadien
CID 18954380
3,6-Dibromo-1,4-cyclohexadiene
CID 69015248
3Bromine
CID 129652614
6-Bromo-1,6-difluorocyclohexa-1,4-diene
CID 173019029
3-Bromo-3-fluorocyclohexa-1,4-diene
CID 173737475
1,3-Cyclohexadiene, 1-bromo
CID 527548
1,3-Cyclohexadiene, 6-bromo
CID 527557
Bromcyclohexadieneone
CID 129809551

Frequently Asked Questions

What is the IUPAC name of 1-bromocyclohexa-1,4-diene?
The IUPAC name of 1-bromocyclohexa-1,4-diene (CID 527561) is 1-bromocyclohexa-1,4-diene.
What is the SMILES notation for 1-bromocyclohexa-1,4-diene?
The canonical SMILES for 1-bromocyclohexa-1,4-diene is BrC1=CCC=CC1.
What is the InChIKey of 1-bromocyclohexa-1,4-diene?
The InChIKey is HBPTXOABIPHZOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7Br/c7-6-4-2-1-3-5-6/h1-2,5H,3-4H2.
What are the key properties of 1-bromocyclohexa-1,4-diene?
1-bromocyclohexa-1,4-diene has a molecular weight of 159.03 g/mol, XLogP of 2.62, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromocyclohexa-1,4-diene is sourced from PubChem (CID 527561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).