2-bromo-1,3,5-trimethylcyclohepta-1,3,5-triene

C10H13Br — CID 142255845

IUPAC2-bromo-1,3,5-trimethylcyclohepta-1,3,5-triene
SMILESCC1=CCC(C)=C(Br)C(C)=C1
InChIInChI=1S/C10H13Br/c1-7-4-5-8(2)10(11)9(3)6-7/h4,6H,5H2,1-3H3
InChIKeyGAMWAPLLVDMALV-UHFFFAOYSA-N
MW213.12 g/mol
LogP3.95
Rot. Bonds

About 2-bromo-1,3,5-trimethylcyclohepta-1,3,5-triene

2-bromo-1,3,5-trimethylcyclohepta-1,3,5-triene (PubChem CID 142255845) has the molecular formula C10H13Br and a molecular weight of 213.12 g/mol. Its IUPAC name is 2-bromo-1,3,5-trimethylcyclohepta-1,3,5-triene.

Molecular Properties

Compound Name2-bromo-1,3,5-trimethylcyclohepta-1,3,5-triene
PubChem CID142255845
Molecular FormulaC10H13Br
Molecular Weight213.12 g/mol
Exact Mass212.02
IUPAC Name2-bromo-1,3,5-trimethylcyclohepta-1,3,5-triene
SMILESCC1=CCC(C)=C(Br)C(C)=C1
InChIInChI=1S/C10H13Br/c1-7-4-5-8(2)10(11)9(3)6-7/h4,6H,5H2,1-3H3
InChIKeyGAMWAPLLVDMALV-UHFFFAOYSA-N
XLogP3.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.12
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 2-bromo-1,3,5-trimethylcyclohepta-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

Related Compounds

ethane;2,5,7-trimethylcyclohepta-1,4,6-trien-1-ol
CID 143259643
sodium;hydride;(3-methylcyclopenta-1,3-dien-1-yl)silane
CID 173341629
1,3-dimethylcyclopenta-1,3-diene;zirconium
CID 73422733
5-bromo-2,7-dimethylcyclohepta-1,4,6-trien-1-amine
CID 143187920
1-iodo-3-methylcyclopenta-1,3-diene
CID 145094237
1-(2,5,7-trimethylcyclohepta-1,4,6-trien-1-yl)-3-(2,4,6-trimethylphenyl)imidazolidine
CID 123547850
1-tert-butyl-3-methylcyclopenta-1,3-diene;zirconium(2+);dichloride
CID 159649254
4-bromo-2-methylcyclohepta-1,3,5-triene
CID 143463506
3-methyl-1-propylcyclopenta-1,3-diene
CID 18314972
1-methyl-4-(3-methylcyclopenta-1,3-dien-1-yl)-5-methylidenecyclopenta-1,3-diene
CID 156752582
7-bromo-3-methylcyclohepta-1,3,6-trien-1-amine
CID 170108403
3,6-dimethylcyclohepta-1,3,6-triene-1-carbaldehyde
CID 144708324

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1,3,5-trimethylcyclohepta-1,3,5-triene?
The IUPAC name of 2-bromo-1,3,5-trimethylcyclohepta-1,3,5-triene (CID 142255845) is 2-bromo-1,3,5-trimethylcyclohepta-1,3,5-triene.
What is the SMILES notation for 2-bromo-1,3,5-trimethylcyclohepta-1,3,5-triene?
The canonical SMILES for 2-bromo-1,3,5-trimethylcyclohepta-1,3,5-triene is CC1=CCC(C)=C(Br)C(C)=C1.
What is the InChIKey of 2-bromo-1,3,5-trimethylcyclohepta-1,3,5-triene?
The InChIKey is GAMWAPLLVDMALV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13Br/c1-7-4-5-8(2)10(11)9(3)6-7/h4,6H,5H2,1-3H3.
What are the key properties of 2-bromo-1,3,5-trimethylcyclohepta-1,3,5-triene?
2-bromo-1,3,5-trimethylcyclohepta-1,3,5-triene has a molecular weight of 213.12 g/mol, XLogP of 3.95, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1,3,5-trimethylcyclohepta-1,3,5-triene is sourced from PubChem (CID 142255845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).