3-methyl-7H-benzo[7]annulene

C12H12 — CID 123402364

IUPAC3-methyl-7H-benzo[7]annulene
SMILESCc1ccc2c(c1)C=CCC=C2
InChIInChI=1S/C12H12/c1-10-7-8-11-5-3-2-4-6-12(11)9-10/h3-9H,2H2,1H3
InChIKeyYBDDSBLDOOBWES-UHFFFAOYSA-N
MW156.23 g/mol
LogP3.43
Rot. Bonds

About 3-methyl-7H-benzo[7]annulene

3-methyl-7H-benzo[7]annulene (PubChem CID 123402364) has the molecular formula C12H12 and a molecular weight of 156.23 g/mol. Its IUPAC name is 3-methyl-7H-benzo[7]annulene.

Molecular Properties

Compound Name3-methyl-7H-benzo[7]annulene
PubChem CID123402364
Molecular FormulaC12H12
Molecular Weight156.23 g/mol
Exact Mass156.09
IUPAC Name3-methyl-7H-benzo[7]annulene
SMILESCc1ccc2c(c1)C=CCC=C2
InChIInChI=1S/C12H12/c1-10-7-8-11-5-3-2-4-6-12(11)9-10/h3-9H,2H2,1H3
InChIKeyYBDDSBLDOOBWES-UHFFFAOYSA-N
XLogP3.43
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 ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-7H-benzo[7]annulene?
The IUPAC name of 3-methyl-7H-benzo[7]annulene (CID 123402364) is 3-methyl-7H-benzo[7]annulene.
What is the SMILES notation for 3-methyl-7H-benzo[7]annulene?
The canonical SMILES for 3-methyl-7H-benzo[7]annulene is Cc1ccc2c(c1)C=CCC=C2.
What is the InChIKey of 3-methyl-7H-benzo[7]annulene?
The InChIKey is YBDDSBLDOOBWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12/c1-10-7-8-11-5-3-2-4-6-12(11)9-10/h3-9H,2H2,1H3.
What are the key properties of 3-methyl-7H-benzo[7]annulene?
3-methyl-7H-benzo[7]annulene has a molecular weight of 156.23 g/mol, XLogP of 3.43, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7H-benzo[7]annulene is sourced from PubChem (CID 123402364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).