5-methyl-9H-benzo[7]annulene

C12H12 — CID 123648201

IUPAC5-methyl-9H-benzo[7]annulene
SMILESCC1=CC=CCc2ccccc21
InChIInChI=1S/C12H12/c1-10-6-2-3-7-11-8-4-5-9-12(10)11/h2-6,8-9H,7H2,1H3
InChIKeyWKOYBSYPGDFHAJ-UHFFFAOYSA-N
MW156.23 g/mol
LogP3.20
Rot. Bonds

About 5-methyl-9H-benzo[7]annulene

5-methyl-9H-benzo[7]annulene (PubChem CID 123648201) has the molecular formula C12H12 and a molecular weight of 156.23 g/mol. Its IUPAC name is 5-methyl-9H-benzo[7]annulene.

Molecular Properties

Compound Name5-methyl-9H-benzo[7]annulene
PubChem CID123648201
Molecular FormulaC12H12
Molecular Weight156.23 g/mol
Exact Mass156.09
IUPAC Name5-methyl-9H-benzo[7]annulene
SMILESCC1=CC=CCc2ccccc21
InChIInChI=1S/C12H12/c1-10-6-2-3-7-11-8-4-5-9-12(10)11/h2-6,8-9H,7H2,1H3
InChIKeyWKOYBSYPGDFHAJ-UHFFFAOYSA-N
XLogP3.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.23
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-9H-benzo[7]annulene?
The IUPAC name of 5-methyl-9H-benzo[7]annulene (CID 123648201) is 5-methyl-9H-benzo[7]annulene.
What is the SMILES notation for 5-methyl-9H-benzo[7]annulene?
The canonical SMILES for 5-methyl-9H-benzo[7]annulene is CC1=CC=CCc2ccccc21.
What is the InChIKey of 5-methyl-9H-benzo[7]annulene?
The InChIKey is WKOYBSYPGDFHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12/c1-10-6-2-3-7-11-8-4-5-9-12(10)11/h2-6,8-9H,7H2,1H3.
What are the key properties of 5-methyl-9H-benzo[7]annulene?
5-methyl-9H-benzo[7]annulene has a molecular weight of 156.23 g/mol, XLogP of 3.20, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-9H-benzo[7]annulene is sourced from PubChem (CID 123648201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).