5-bromo-1-methylcyclohepta-1,3-diene

C8H11Br — CID 143519480

IUPAC5-bromo-1-methylcyclohepta-1,3-diene
SMILESCC1=CC=CC(Br)CC1
InChIInChI=1S/C8H11Br/c1-7-3-2-4-8(9)6-5-7/h2-4,8H,5-6H2,1H3
InChIKeyQTZSOCJXDLSBFL-UHFFFAOYSA-N
MW187.08 g/mol
LogP3.05
Rot. Bonds

About 5-bromo-1-methylcyclohepta-1,3-diene

5-bromo-1-methylcyclohepta-1,3-diene (PubChem CID 143519480) has the molecular formula C8H11Br and a molecular weight of 187.08 g/mol. Its IUPAC name is 5-bromo-1-methylcyclohepta-1,3-diene.

Molecular Properties

Compound Name5-bromo-1-methylcyclohepta-1,3-diene
PubChem CID143519480
Molecular FormulaC8H11Br
Molecular Weight187.08 g/mol
Exact Mass186.00
IUPAC Name5-bromo-1-methylcyclohepta-1,3-diene
SMILESCC1=CC=CC(Br)CC1
InChIInChI=1S/C8H11Br/c1-7-3-2-4-8(9)6-5-7/h2-4,8H,5-6H2,1H3
InChIKeyQTZSOCJXDLSBFL-UHFFFAOYSA-N
XLogP3.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.08
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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CID 173042940
5-bromo-1-chlorocyclohexa-1,3-diene
CID 18431471
ethane;1-methylcyclohexa-1,3-diene
CID 91025584
(1Z,6Z)-1,5,7-trimethylcycloocta-1,3,6-triene
CID 143333898
2,5-dimethyl-3,4-dihydro-2H-azepine
CID 91410236
(1E)-1,5,10-trimethylcyclododeca-1,3,5-triene
CID 173082678
1,6-dimethylcyclodeca-1,3,7-triene
CID 91114782
(1Z,3Z)-1,5-dimethylcycloocta-1,3-diene;iridium;2-methylcyclopenta-1,3-diene
CID 173143021
methanamine;1-methylcyclohexa-1,3-diene
CID 142425195
(3Z,5E,7S,10S)-3,7-dimethyl-10-propan-2-ylcyclodeca-3,5-dien-1-ol
CID 68519760
5-bromocyclohexa-1,3-diene
CID 527557

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-methylcyclohepta-1,3-diene?
The IUPAC name of 5-bromo-1-methylcyclohepta-1,3-diene (CID 143519480) is 5-bromo-1-methylcyclohepta-1,3-diene.
What is the SMILES notation for 5-bromo-1-methylcyclohepta-1,3-diene?
The canonical SMILES for 5-bromo-1-methylcyclohepta-1,3-diene is CC1=CC=CC(Br)CC1.
What is the InChIKey of 5-bromo-1-methylcyclohepta-1,3-diene?
The InChIKey is QTZSOCJXDLSBFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11Br/c1-7-3-2-4-8(9)6-5-7/h2-4,8H,5-6H2,1H3.
What are the key properties of 5-bromo-1-methylcyclohepta-1,3-diene?
5-bromo-1-methylcyclohepta-1,3-diene has a molecular weight of 187.08 g/mol, XLogP of 3.05, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-methylcyclohepta-1,3-diene is sourced from PubChem (CID 143519480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).