2-bromo-5-ethenylcyclohexa-1,3-diene

C8H9Br — CID 90773637

IUPAC2-bromo-5-ethenylcyclohexa-1,3-diene
SMILESC=CC1C=CC(Br)=CC1
InChIInChI=1S/C8H9Br/c1-2-7-3-5-8(9)6-4-7/h2-3,5-7H,1,4H2
InChIKeyVLJCAHRWQLYNOE-UHFFFAOYSA-N
MW185.06 g/mol
LogP3.03
Rot. Bonds1

About 2-bromo-5-ethenylcyclohexa-1,3-diene

2-bromo-5-ethenylcyclohexa-1,3-diene (PubChem CID 90773637) has the molecular formula C8H9Br and a molecular weight of 185.06 g/mol. Its IUPAC name is 2-bromo-5-ethenylcyclohexa-1,3-diene.

Molecular Properties

Compound Name2-bromo-5-ethenylcyclohexa-1,3-diene
PubChem CID90773637
Molecular FormulaC8H9Br
Molecular Weight185.06 g/mol
Exact Mass183.99
IUPAC Name2-bromo-5-ethenylcyclohexa-1,3-diene
SMILESC=CC1C=CC(Br)=CC1
InChIInChI=1S/C8H9Br/c1-2-7-3-5-8(9)6-4-7/h2-3,5-7H,1,4H2
InChIKeyVLJCAHRWQLYNOE-UHFFFAOYSA-N
XLogP3.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.06
LogP ≤ 53.03
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

3-(4-bromocyclohexa-2,4-dien-1-yl)prop-2-enoic acid
CID 66915482
4-ethenylcyclohexa-1,5-diene-1-carbonitrile
CID 146550335
2-bromo-5-iodocyclohexa-1,3-diene
CID 118458200
4-bromocyclohexa-2,4-diene-1-carbonitrile
CID 122535924
3-(4-ethenylcyclohexa-1,5-dien-1-yl)-5,5-dimethyl-1,4,2-dioxazole
CID 135280590
1-ethenylcyclobutene;3-ethenylcyclobutene
CID 23196725
4-bromocyclohexa-2,4-diene-1-sulfonic acid
CID 163532712
1-bromo-4-(4-bromocyclohexa-2,4-dien-1-yl)benzene
CID 71134577
(3R,5S)-3,5-bis(ethenyl)cyclopentene
CID 54522339
methyl 4-bromocyclohexa-2,4-diene-1-sulfonate
CID 146837560
4-bromo-N-(4-bromocyclohexa-2,4-dien-1-yl)-N-(4-bromophenyl)aniline
CID 144909882
N-[(1S)-4-bromocyclohexa-2,4-dien-1-yl]-N-phenylaniline
CID 144816017

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-ethenylcyclohexa-1,3-diene?
The IUPAC name of 2-bromo-5-ethenylcyclohexa-1,3-diene (CID 90773637) is 2-bromo-5-ethenylcyclohexa-1,3-diene.
What is the SMILES notation for 2-bromo-5-ethenylcyclohexa-1,3-diene?
The canonical SMILES for 2-bromo-5-ethenylcyclohexa-1,3-diene is C=CC1C=CC(Br)=CC1.
What is the InChIKey of 2-bromo-5-ethenylcyclohexa-1,3-diene?
The InChIKey is VLJCAHRWQLYNOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9Br/c1-2-7-3-5-8(9)6-4-7/h2-3,5-7H,1,4H2.
What are the key properties of 2-bromo-5-ethenylcyclohexa-1,3-diene?
2-bromo-5-ethenylcyclohexa-1,3-diene has a molecular weight of 185.06 g/mol, XLogP of 3.03, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-ethenylcyclohexa-1,3-diene is sourced from PubChem (CID 90773637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).