5-bromo-3-methyltricyclo[6.2.1.02,7]undeca-2(7),3,5-triene

C12H13Br — CID 90076893

IUPAC5-bromo-3-methyltricyclo[6.2.1.02,7]undeca-2(7),3,5-triene
SMILESCc1cc(Br)cc2c1C1CCC2C1
InChIInChI=1S/C12H13Br/c1-7-4-10(13)6-11-8-2-3-9(5-8)12(7)11/h4,6,8-9H,2-3,5H2,1H3
InChIKeyMWLITOZOADMAKN-UHFFFAOYSA-N
MW237.14 g/mol
LogP4.12
Rot. Bonds

About 5-bromo-3-methyltricyclo[6.2.1.02,7]undeca-2(7),3,5-triene

5-bromo-3-methyltricyclo[6.2.1.02,7]undeca-2(7),3,5-triene (PubChem CID 90076893) has the molecular formula C12H13Br and a molecular weight of 237.14 g/mol. Its IUPAC name is 5-bromo-3-methyltricyclo[6.2.1.02,7]undeca-2(7),3,5-triene.

Molecular Properties

Compound Name5-bromo-3-methyltricyclo[6.2.1.02,7]undeca-2(7),3,5-triene
PubChem CID90076893
Molecular FormulaC12H13Br
Molecular Weight237.14 g/mol
Exact Mass236.02
IUPAC Name5-bromo-3-methyltricyclo[6.2.1.02,7]undeca-2(7),3,5-triene
SMILESCc1cc(Br)cc2c1C1CCC2C1
InChIInChI=1S/C12H13Br/c1-7-4-10(13)6-11-8-2-3-9(5-8)12(7)11/h4,6,8-9H,2-3,5H2,1H3
InChIKeyMWLITOZOADMAKN-UHFFFAOYSA-N
XLogP4.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.14
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-methyltricyclo[6.2.1.02,7]undeca-2(7),3,5-triene?
The IUPAC name of 5-bromo-3-methyltricyclo[6.2.1.02,7]undeca-2(7),3,5-triene (CID 90076893) is 5-bromo-3-methyltricyclo[6.2.1.02,7]undeca-2(7),3,5-triene.
What is the SMILES notation for 5-bromo-3-methyltricyclo[6.2.1.02,7]undeca-2(7),3,5-triene?
The canonical SMILES for 5-bromo-3-methyltricyclo[6.2.1.02,7]undeca-2(7),3,5-triene is Cc1cc(Br)cc2c1C1CCC2C1.
What is the InChIKey of 5-bromo-3-methyltricyclo[6.2.1.02,7]undeca-2(7),3,5-triene?
The InChIKey is MWLITOZOADMAKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Br/c1-7-4-10(13)6-11-8-2-3-9(5-8)12(7)11/h4,6,8-9H,2-3,5H2,1H3.
What are the key properties of 5-bromo-3-methyltricyclo[6.2.1.02,7]undeca-2(7),3,5-triene?
5-bromo-3-methyltricyclo[6.2.1.02,7]undeca-2(7),3,5-triene has a molecular weight of 237.14 g/mol, XLogP of 4.12, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-methyltricyclo[6.2.1.02,7]undeca-2(7),3,5-triene is sourced from PubChem (CID 90076893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).