1-bromo-4-ethynylcyclohexa-1,3-diene

C8H7Br — CID 145313146

IUPAC1-bromo-4-ethynylcyclohexa-1,3-diene
SMILESC#CC1=CC=C(Br)CC1
InChIInChI=1S/C8H7Br/c1-2-7-3-5-8(9)6-4-7/h1,3,5H,4,6H2
InChIKeyFYNWXSLVVRKDCK-UHFFFAOYSA-N
MW183.05 g/mol
LogP2.62
Rot. Bonds

About 1-bromo-4-ethynylcyclohexa-1,3-diene

1-bromo-4-ethynylcyclohexa-1,3-diene (PubChem CID 145313146) has the molecular formula C8H7Br and a molecular weight of 183.05 g/mol. Its IUPAC name is 1-bromo-4-ethynylcyclohexa-1,3-diene.

Molecular Properties

Compound Name1-bromo-4-ethynylcyclohexa-1,3-diene
PubChem CID145313146
Molecular FormulaC8H7Br
Molecular Weight183.05 g/mol
Exact Mass181.97
IUPAC Name1-bromo-4-ethynylcyclohexa-1,3-diene
SMILESC#CC1=CC=C(Br)CC1
InChIInChI=1S/C8H7Br/c1-2-7-3-5-8(9)6-4-7/h1,3,5H,4,6H2
InChIKeyFYNWXSLVVRKDCK-UHFFFAOYSA-N
XLogP2.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.05
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-4-but-3-en-1-ynylcyclohexa-1,3-diene
CID 143146137
1-ethyl-4-ethynylcyclohexa-1,3-diene
CID 163565857
1-bromo-4-(4-bromocyclohexa-1,3-dien-1-yl)cyclohexa-1,3-diene
CID 88562939
(4-ethynylcyclohexa-1,3-dien-1-yl)cycloheptane;methane
CID 143698564
(4-ethynylcyclohexa-1,3-dien-1-yl)oxybenzene
CID 89071511
1-bromo-4-chlorocyclohexa-1,3-diene
CID 23089701
1-ethynylcyclonona-1,3-diene
CID 123985924
1-bromo-4-(trifluoromethyl)cyclohexa-1,3-diene
CID 143310138
carbon monoxide;1-ethynylcyclohexa-1,3-diene;iron
CID 10944643
1,4-diethynylcyclohexa-1,4-diene
CID 45079123
cyclohexa-1,5-dien-1-yl-[4-(4-ethynylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]methanone
CID 123233087
4-ethynyl-1-methyl-1-oxido-3,6-dihydro-2H-pyridin-1-ium
CID 10080459

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-ethynylcyclohexa-1,3-diene?
The IUPAC name of 1-bromo-4-ethynylcyclohexa-1,3-diene (CID 145313146) is 1-bromo-4-ethynylcyclohexa-1,3-diene.
What is the SMILES notation for 1-bromo-4-ethynylcyclohexa-1,3-diene?
The canonical SMILES for 1-bromo-4-ethynylcyclohexa-1,3-diene is C#CC1=CC=C(Br)CC1.
What is the InChIKey of 1-bromo-4-ethynylcyclohexa-1,3-diene?
The InChIKey is FYNWXSLVVRKDCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7Br/c1-2-7-3-5-8(9)6-4-7/h1,3,5H,4,6H2.
What are the key properties of 1-bromo-4-ethynylcyclohexa-1,3-diene?
1-bromo-4-ethynylcyclohexa-1,3-diene has a molecular weight of 183.05 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-bromo-4-ethynylcyclohexa-1,3-diene is sourced from PubChem (CID 145313146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).