1,5-dimethyl-4aH-benzo[7]annulene

C13H14 — CID 91554041

IUPAC1,5-dimethyl-4aH-benzo[7]annulene
SMILESCC1=CC=CC2C(C)=CC=CC=C12
InChIInChI=1S/C13H14/c1-10-6-3-4-8-12-11(2)7-5-9-13(10)12/h3-9,13H,1-2H3
InChIKeyVDMRIBLTZVKMJR-UHFFFAOYSA-N
MW170.25 g/mol
LogP3.56
Rot. Bonds

About 1,5-dimethyl-4aH-benzo[7]annulene

1,5-dimethyl-4aH-benzo[7]annulene (PubChem CID 91554041) has the molecular formula C13H14 and a molecular weight of 170.25 g/mol. Its IUPAC name is 1,5-dimethyl-4aH-benzo[7]annulene.

Molecular Properties

Compound Name1,5-dimethyl-4aH-benzo[7]annulene
PubChem CID91554041
Molecular FormulaC13H14
Molecular Weight170.25 g/mol
Exact Mass170.11
IUPAC Name1,5-dimethyl-4aH-benzo[7]annulene
SMILESCC1=CC=CC2C(C)=CC=CC=C12
InChIInChI=1S/C13H14/c1-10-6-3-4-8-12-11(2)7-5-9-13(10)12/h3-9,13H,1-2H3
InChIKeyVDMRIBLTZVKMJR-UHFFFAOYSA-N
XLogP3.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 1,5-dimethyl-4aH-benzo[7]annulene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6S)-2,5-dimethylbicyclo[4.1.0]hepta-1(7),2,4-triene
CID 163857189
cobalt;5-cyclopenta-1,3-dien-1-yl-1-methylcyclopenta-1,3-diene
CID 159859383
1,5-dimethyl-4a,8a-dihydronaphthalene
CID 15555373
2-methylbicyclo[4.1.0]hepta-2,4-diene
CID 123235064
1,6,7-trimethylcyclohepta-1,3,5-triene
CID 123961293
(2-methylcyclopenta-2,4-dien-1-yl)silane
CID 150982672
3-methyl-2-methylsulfanyl-3aH-cyclopenta[b]furan
CID 138709803
2-(2-methylcyclopenta-2,4-dien-1-yl)benzaldehyde
CID 154426433
3-methyl-3aH-cyclopenta[b]thiophene
CID 18451594
5-methyl-3aH-cyclopenta[a]naphthalene
CID 20785931
5-cyclopenta-2,4-dien-1-yl-1-methylcyclopenta-1,3-diene
CID 15153107
5-methylbicyclo[4.4.1]undeca-1(11),2,4,7,9-pentaene
CID 142275224

Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-4aH-benzo[7]annulene?
The IUPAC name of 1,5-dimethyl-4aH-benzo[7]annulene (CID 91554041) is 1,5-dimethyl-4aH-benzo[7]annulene.
What is the SMILES notation for 1,5-dimethyl-4aH-benzo[7]annulene?
The canonical SMILES for 1,5-dimethyl-4aH-benzo[7]annulene is CC1=CC=CC2C(C)=CC=CC=C12.
What is the InChIKey of 1,5-dimethyl-4aH-benzo[7]annulene?
The InChIKey is VDMRIBLTZVKMJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14/c1-10-6-3-4-8-12-11(2)7-5-9-13(10)12/h3-9,13H,1-2H3.
What are the key properties of 1,5-dimethyl-4aH-benzo[7]annulene?
1,5-dimethyl-4aH-benzo[7]annulene has a molecular weight of 170.25 g/mol, XLogP of 3.56, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-4aH-benzo[7]annulene is sourced from PubChem (CID 91554041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).