5-bromo-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene

C12H15Br — CID 63514780

IUPAC5-bromo-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene
SMILESCC1CCc2ccccc2C(Br)C1
InChIInChI=1S/C12H15Br/c1-9-6-7-10-4-2-3-5-11(10)12(13)8-9/h2-5,9,12H,6-8H2,1H3
InChIKeyJIOZTAYGAFNJQZ-UHFFFAOYSA-N
MW239.16 g/mol
LogP4.09
Rot. Bonds

About 5-bromo-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene

5-bromo-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene (PubChem CID 63514780) has the molecular formula C12H15Br and a molecular weight of 239.16 g/mol. Its IUPAC name is 5-bromo-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene.

Molecular Properties

Compound Name5-bromo-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene
PubChem CID63514780
Molecular FormulaC12H15Br
Molecular Weight239.16 g/mol
Exact Mass238.04
IUPAC Name5-bromo-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene
SMILESCC1CCc2ccccc2C(Br)C1
InChIInChI=1S/C12H15Br/c1-9-6-7-10-4-2-3-5-11(10)12(13)8-9/h2-5,9,12H,6-8H2,1H3
InChIKeyJIOZTAYGAFNJQZ-UHFFFAOYSA-N
XLogP4.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.16
LogP ≤ 54.09
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 5-bromo-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene?
The IUPAC name of 5-bromo-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene (CID 63514780) is 5-bromo-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene.
What is the SMILES notation for 5-bromo-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene?
The canonical SMILES for 5-bromo-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene is CC1CCc2ccccc2C(Br)C1.
What is the InChIKey of 5-bromo-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene?
The InChIKey is JIOZTAYGAFNJQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Br/c1-9-6-7-10-4-2-3-5-11(10)12(13)8-9/h2-5,9,12H,6-8H2,1H3.
What are the key properties of 5-bromo-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene?
5-bromo-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene has a molecular weight of 239.16 g/mol, XLogP of 4.09, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene is sourced from PubChem (CID 63514780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).