4-bromo-2-methylcyclohepta-1,3,5-triene

C8H9Br — CID 143463506

IUPAC4-bromo-2-methylcyclohepta-1,3,5-triene
SMILESCC1=CCC=CC(Br)=C1
InChIInChI=1S/C8H9Br/c1-7-4-2-3-5-8(9)6-7/h3-6H,2H2,1H3
InChIKeyVJSPFLREWBXPHY-UHFFFAOYSA-N
MW185.06 g/mol
LogP3.17
Rot. Bonds

About 4-bromo-2-methylcyclohepta-1,3,5-triene

4-bromo-2-methylcyclohepta-1,3,5-triene (PubChem CID 143463506) has the molecular formula C8H9Br and a molecular weight of 185.06 g/mol. Its IUPAC name is 4-bromo-2-methylcyclohepta-1,3,5-triene.

Molecular Properties

Compound Name4-bromo-2-methylcyclohepta-1,3,5-triene
PubChem CID143463506
Molecular FormulaC8H9Br
Molecular Weight185.06 g/mol
Exact Mass183.99
IUPAC Name4-bromo-2-methylcyclohepta-1,3,5-triene
SMILESCC1=CCC=CC(Br)=C1
InChIInChI=1S/C8H9Br/c1-7-4-2-3-5-8(9)6-7/h3-6H,2H2,1H3
InChIKeyVJSPFLREWBXPHY-UHFFFAOYSA-N
XLogP3.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.06
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methylcyclohepta-1,3,5-triene?
The IUPAC name of 4-bromo-2-methylcyclohepta-1,3,5-triene (CID 143463506) is 4-bromo-2-methylcyclohepta-1,3,5-triene.
What is the SMILES notation for 4-bromo-2-methylcyclohepta-1,3,5-triene?
The canonical SMILES for 4-bromo-2-methylcyclohepta-1,3,5-triene is CC1=CCC=CC(Br)=C1.
What is the InChIKey of 4-bromo-2-methylcyclohepta-1,3,5-triene?
The InChIKey is VJSPFLREWBXPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9Br/c1-7-4-2-3-5-8(9)6-7/h3-6H,2H2,1H3.
What are the key properties of 4-bromo-2-methylcyclohepta-1,3,5-triene?
4-bromo-2-methylcyclohepta-1,3,5-triene has a molecular weight of 185.06 g/mol, XLogP of 3.17, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methylcyclohepta-1,3,5-triene is sourced from PubChem (CID 143463506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).