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

C8H11Br — CID 163730925

IUPAC3-bromo-1-methylcyclohepta-1,3-diene
SMILESCC1=CC(Br)=CCCC1
InChIInChI=1S/C8H11Br/c1-7-4-2-3-5-8(9)6-7/h5-6H,2-4H2,1H3
InChIKeyKZLRWOUYSWBQJI-UHFFFAOYSA-N
MW187.08 g/mol
LogP3.40
Rot. Bonds

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

3-bromo-1-methylcyclohepta-1,3-diene (PubChem CID 163730925) has the molecular formula C8H11Br and a molecular weight of 187.08 g/mol. Its IUPAC name is 3-bromo-1-methylcyclohepta-1,3-diene.

Molecular Properties

Compound Name3-bromo-1-methylcyclohepta-1,3-diene
PubChem CID163730925
Molecular FormulaC8H11Br
Molecular Weight187.08 g/mol
Exact Mass186.00
IUPAC Name3-bromo-1-methylcyclohepta-1,3-diene
SMILESCC1=CC(Br)=CCCC1
InChIInChI=1S/C8H11Br/c1-7-4-2-3-5-8(9)6-7/h5-6H,2-4H2,1H3
InChIKeyKZLRWOUYSWBQJI-UHFFFAOYSA-N
XLogP3.40
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 ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

3-fluoro-1-methylcyclohepta-1,3-diene
CID 143151930
3-bromo-N-ethylcyclohepta-1,3-dien-1-amine
CID 143063418
3-bromo-1-propan-2-ylcyclohexa-1,3-diene
CID 22253898
1-methylcyclohexene;hydrofluoride
CID 157219805
acetylene;1-methylcyclohexene
CID 145280126
(1E,3Z)-2-bromocycloocta-1,3-diene
CID 14316947
3-bromocyclohexa-1,3-dien-1-ol
CID 90443894
carbanide;(1Z)-1-methylcyclooctene;platinum(2+)
CID 170661208
(1E,3E,7Z)-3-bromocycloocta-1,3,7-triene-1-carbaldehyde
CID 143700536
1-methylcyclobutene;sulfane
CID 90109296
ethane;1-methylcyclobutene
CID 91484029
(5E)-5-methylcyclodec-5-en-1-one
CID 91999236

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-methylcyclohepta-1,3-diene?
The IUPAC name of 3-bromo-1-methylcyclohepta-1,3-diene (CID 163730925) is 3-bromo-1-methylcyclohepta-1,3-diene.
What is the SMILES notation for 3-bromo-1-methylcyclohepta-1,3-diene?
The canonical SMILES for 3-bromo-1-methylcyclohepta-1,3-diene is CC1=CC(Br)=CCCC1.
What is the InChIKey of 3-bromo-1-methylcyclohepta-1,3-diene?
The InChIKey is KZLRWOUYSWBQJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11Br/c1-7-4-2-3-5-8(9)6-7/h5-6H,2-4H2,1H3.
What are the key properties of 3-bromo-1-methylcyclohepta-1,3-diene?
3-bromo-1-methylcyclohepta-1,3-diene has a molecular weight of 187.08 g/mol, XLogP of 3.40, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-methylcyclohepta-1,3-diene is sourced from PubChem (CID 163730925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).