2-(2-bromoethyl)-6-methylidenecyclohepta-1,3-diene

C10H13Br — CID 123981369

IUPAC2-(2-bromoethyl)-6-methylidenecyclohepta-1,3-diene
SMILESC=C1CC=CC(CCBr)=CC1
InChIInChI=1S/C10H13Br/c1-9-3-2-4-10(6-5-9)7-8-11/h2,4,6H,1,3,5,7-8H2
InChIKeyXUYWILLFKAGODN-UHFFFAOYSA-N
MW213.12 g/mol
LogP3.60
Rot. Bonds2

About 2-(2-bromoethyl)-6-methylidenecyclohepta-1,3-diene

2-(2-bromoethyl)-6-methylidenecyclohepta-1,3-diene (PubChem CID 123981369) has the molecular formula C10H13Br and a molecular weight of 213.12 g/mol. Its IUPAC name is 2-(2-bromoethyl)-6-methylidenecyclohepta-1,3-diene.

Molecular Properties

Compound Name2-(2-bromoethyl)-6-methylidenecyclohepta-1,3-diene
PubChem CID123981369
Molecular FormulaC10H13Br
Molecular Weight213.12 g/mol
Exact Mass212.02
IUPAC Name2-(2-bromoethyl)-6-methylidenecyclohepta-1,3-diene
SMILESC=C1CC=CC(CCBr)=CC1
InChIInChI=1S/C10H13Br/c1-9-3-2-4-10(6-5-9)7-8-11/h2,4,6H,1,3,5,7-8H2
InChIKeyXUYWILLFKAGODN-UHFFFAOYSA-N
XLogP3.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.12
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromoethyl)-6-methylidenecyclohepta-1,3-diene?
The IUPAC name of 2-(2-bromoethyl)-6-methylidenecyclohepta-1,3-diene (CID 123981369) is 2-(2-bromoethyl)-6-methylidenecyclohepta-1,3-diene.
What is the SMILES notation for 2-(2-bromoethyl)-6-methylidenecyclohepta-1,3-diene?
The canonical SMILES for 2-(2-bromoethyl)-6-methylidenecyclohepta-1,3-diene is C=C1CC=CC(CCBr)=CC1.
What is the InChIKey of 2-(2-bromoethyl)-6-methylidenecyclohepta-1,3-diene?
The InChIKey is XUYWILLFKAGODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13Br/c1-9-3-2-4-10(6-5-9)7-8-11/h2,4,6H,1,3,5,7-8H2.
What are the key properties of 2-(2-bromoethyl)-6-methylidenecyclohepta-1,3-diene?
2-(2-bromoethyl)-6-methylidenecyclohepta-1,3-diene has a molecular weight of 213.12 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromoethyl)-6-methylidenecyclohepta-1,3-diene is sourced from PubChem (CID 123981369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).