1-(bromomethyl)-6,7-dimethylcyclohepta-1,3,5-triene

C10H13Br — CID 123520073

IUPAC1-(bromomethyl)-6,7-dimethylcyclohepta-1,3,5-triene
SMILESCC1=CC=CC=C(CBr)C1C
InChIInChI=1S/C10H13Br/c1-8-5-3-4-6-10(7-11)9(8)2/h3-6,9H,7H2,1-2H3
InChIKeyLMXCDTZYTUWTMY-UHFFFAOYSA-N
MW213.12 g/mol
LogP3.46
Rot. Bonds1

About 1-(bromomethyl)-6,7-dimethylcyclohepta-1,3,5-triene

1-(bromomethyl)-6,7-dimethylcyclohepta-1,3,5-triene (PubChem CID 123520073) has the molecular formula C10H13Br and a molecular weight of 213.12 g/mol. Its IUPAC name is 1-(bromomethyl)-6,7-dimethylcyclohepta-1,3,5-triene.

Molecular Properties

Compound Name1-(bromomethyl)-6,7-dimethylcyclohepta-1,3,5-triene
PubChem CID123520073
Molecular FormulaC10H13Br
Molecular Weight213.12 g/mol
Exact Mass212.02
IUPAC Name1-(bromomethyl)-6,7-dimethylcyclohepta-1,3,5-triene
SMILESCC1=CC=CC=C(CBr)C1C
InChIInChI=1S/C10H13Br/c1-8-5-3-4-6-10(7-11)9(8)2/h3-6,9H,7H2,1-2H3
InChIKeyLMXCDTZYTUWTMY-UHFFFAOYSA-N
XLogP3.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.12
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-6,7-dimethylcyclohepta-1,3,5-triene?
The IUPAC name of 1-(bromomethyl)-6,7-dimethylcyclohepta-1,3,5-triene (CID 123520073) is 1-(bromomethyl)-6,7-dimethylcyclohepta-1,3,5-triene.
What is the SMILES notation for 1-(bromomethyl)-6,7-dimethylcyclohepta-1,3,5-triene?
The canonical SMILES for 1-(bromomethyl)-6,7-dimethylcyclohepta-1,3,5-triene is CC1=CC=CC=C(CBr)C1C.
What is the InChIKey of 1-(bromomethyl)-6,7-dimethylcyclohepta-1,3,5-triene?
The InChIKey is LMXCDTZYTUWTMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13Br/c1-8-5-3-4-6-10(7-11)9(8)2/h3-6,9H,7H2,1-2H3.
What are the key properties of 1-(bromomethyl)-6,7-dimethylcyclohepta-1,3,5-triene?
1-(bromomethyl)-6,7-dimethylcyclohepta-1,3,5-triene has a molecular weight of 213.12 g/mol, XLogP of 3.46, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-6,7-dimethylcyclohepta-1,3,5-triene is sourced from PubChem (CID 123520073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).