5-bromo-1-methoxycyclohepta-1,3,5-triene

C8H9BrO — CID 146174175

IUPAC5-bromo-1-methoxycyclohepta-1,3,5-triene
SMILESCOC1=CC=CC(Br)=CC1
InChIInChI=1S/C8H9BrO/c1-10-8-4-2-3-7(9)5-6-8/h2-5H,6H2,1H3
InChIKeyCQFDYEVCCFRPTO-UHFFFAOYSA-N
MW201.06 g/mol
LogP2.76
Rot. Bonds1

About 5-bromo-1-methoxycyclohepta-1,3,5-triene

5-bromo-1-methoxycyclohepta-1,3,5-triene (PubChem CID 146174175) has the molecular formula C8H9BrO and a molecular weight of 201.06 g/mol. Its IUPAC name is 5-bromo-1-methoxycyclohepta-1,3,5-triene.

Molecular Properties

Compound Name5-bromo-1-methoxycyclohepta-1,3,5-triene
PubChem CID146174175
Molecular FormulaC8H9BrO
Molecular Weight201.06 g/mol
Exact Mass199.98
IUPAC Name5-bromo-1-methoxycyclohepta-1,3,5-triene
SMILESCOC1=CC=CC(Br)=CC1
InChIInChI=1S/C8H9BrO/c1-10-8-4-2-3-7(9)5-6-8/h2-5H,6H2,1H3
InChIKeyCQFDYEVCCFRPTO-UHFFFAOYSA-N
XLogP2.76
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.06
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 5-bromo-1-methoxycyclohepta-1,3,5-triene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-methoxycyclohepta-1,3,5-triene?
The IUPAC name of 5-bromo-1-methoxycyclohepta-1,3,5-triene (CID 146174175) is 5-bromo-1-methoxycyclohepta-1,3,5-triene.
What is the SMILES notation for 5-bromo-1-methoxycyclohepta-1,3,5-triene?
The canonical SMILES for 5-bromo-1-methoxycyclohepta-1,3,5-triene is COC1=CC=CC(Br)=CC1.
What is the InChIKey of 5-bromo-1-methoxycyclohepta-1,3,5-triene?
The InChIKey is CQFDYEVCCFRPTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrO/c1-10-8-4-2-3-7(9)5-6-8/h2-5H,6H2,1H3.
What are the key properties of 5-bromo-1-methoxycyclohepta-1,3,5-triene?
5-bromo-1-methoxycyclohepta-1,3,5-triene has a molecular weight of 201.06 g/mol, XLogP of 2.76, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-methoxycyclohepta-1,3,5-triene is sourced from PubChem (CID 146174175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).