1-bromo-9,10-bis(ethenyl)tricyclo[6.2.2.02,7]dodeca-2,4,6,9,11-pentaene

C16H13Br — CID 170722188

IUPAC1-bromo-9,10-bis(ethenyl)tricyclo[6.2.2.02,7]dodeca-2,4,6,9,11-pentaene
SMILESC=CC1=C(C=C)C2(Br)C=CC1c1ccccc12
InChIInChI=1S/C16H13Br/c1-3-11-12-9-10-16(17,14(11)4-2)15-8-6-5-7-13(12)15/h3-10,12H,1-2H2
InChIKeyAGMCZIJVYKIZPD-UHFFFAOYSA-N
MW285.18 g/mol
LogP4.61
Rot. Bonds2

About 1-bromo-9,10-bis(ethenyl)tricyclo[6.2.2.02,7]dodeca-2,4,6,9,11-pentaene

1-bromo-9,10-bis(ethenyl)tricyclo[6.2.2.02,7]dodeca-2,4,6,9,11-pentaene (PubChem CID 170722188) has the molecular formula C16H13Br and a molecular weight of 285.18 g/mol. Its IUPAC name is 1-bromo-9,10-bis(ethenyl)tricyclo[6.2.2.02,7]dodeca-2,4,6,9,11-pentaene.

Molecular Properties

Compound Name1-bromo-9,10-bis(ethenyl)tricyclo[6.2.2.02,7]dodeca-2,4,6,9,11-pentaene
PubChem CID170722188
Molecular FormulaC16H13Br
Molecular Weight285.18 g/mol
Exact Mass284.02
IUPAC Name1-bromo-9,10-bis(ethenyl)tricyclo[6.2.2.02,7]dodeca-2,4,6,9,11-pentaene
SMILESC=CC1=C(C=C)C2(Br)C=CC1c1ccccc12
InChIInChI=1S/C16H13Br/c1-3-11-12-9-10-16(17,14(11)4-2)15-8-6-5-7-13(12)15/h3-10,12H,1-2H2
InChIKeyAGMCZIJVYKIZPD-UHFFFAOYSA-N
XLogP4.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.18
LogP ≤ 54.61
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'}

Analyze 1-bromo-9,10-bis(ethenyl)tricyclo[6.2.2.02,7]dodeca-2,4,6,9,11-pentaene 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 1-bromo-9,10-bis(ethenyl)tricyclo[6.2.2.02,7]dodeca-2,4,6,9,11-pentaene?
The IUPAC name of 1-bromo-9,10-bis(ethenyl)tricyclo[6.2.2.02,7]dodeca-2,4,6,9,11-pentaene (CID 170722188) is 1-bromo-9,10-bis(ethenyl)tricyclo[6.2.2.02,7]dodeca-2,4,6,9,11-pentaene.
What is the SMILES notation for 1-bromo-9,10-bis(ethenyl)tricyclo[6.2.2.02,7]dodeca-2,4,6,9,11-pentaene?
The canonical SMILES for 1-bromo-9,10-bis(ethenyl)tricyclo[6.2.2.02,7]dodeca-2,4,6,9,11-pentaene is C=CC1=C(C=C)C2(Br)C=CC1c1ccccc12.
What is the InChIKey of 1-bromo-9,10-bis(ethenyl)tricyclo[6.2.2.02,7]dodeca-2,4,6,9,11-pentaene?
The InChIKey is AGMCZIJVYKIZPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Br/c1-3-11-12-9-10-16(17,14(11)4-2)15-8-6-5-7-13(12)15/h3-10,12H,1-2H2.
What are the key properties of 1-bromo-9,10-bis(ethenyl)tricyclo[6.2.2.02,7]dodeca-2,4,6,9,11-pentaene?
1-bromo-9,10-bis(ethenyl)tricyclo[6.2.2.02,7]dodeca-2,4,6,9,11-pentaene has a molecular weight of 285.18 g/mol, XLogP of 4.61, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-9,10-bis(ethenyl)tricyclo[6.2.2.02,7]dodeca-2,4,6,9,11-pentaene is sourced from PubChem (CID 170722188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).