8-methyl-8H-cyclohepta[b]naphthalene-5,11-dione

C16H12O2 — CID 142086620

IUPAC8-methyl-8H-cyclohepta[b]naphthalene-5,11-dione
SMILESCC1C=CC2=C(C=C1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C16H12O2/c1-10-6-8-13-14(9-7-10)16(18)12-5-3-2-4-11(12)15(13)17/h2-10H,1H3
InChIKeyVNXHXHPIWCDBAV-UHFFFAOYSA-N
MW236.27 g/mol
LogP3.12
Rot. Bonds

About 8-methyl-8H-cyclohepta[b]naphthalene-5,11-dione

8-methyl-8H-cyclohepta[b]naphthalene-5,11-dione (PubChem CID 142086620) has the molecular formula C16H12O2 and a molecular weight of 236.27 g/mol. Its IUPAC name is 8-methyl-8H-cyclohepta[b]naphthalene-5,11-dione.

Molecular Properties

Compound Name8-methyl-8H-cyclohepta[b]naphthalene-5,11-dione
PubChem CID142086620
Molecular FormulaC16H12O2
Molecular Weight236.27 g/mol
Exact Mass236.08
IUPAC Name8-methyl-8H-cyclohepta[b]naphthalene-5,11-dione
SMILESCC1C=CC2=C(C=C1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C16H12O2/c1-10-6-8-13-14(9-7-10)16(18)12-5-3-2-4-11(12)15(13)17/h2-10H,1H3
InChIKeyVNXHXHPIWCDBAV-UHFFFAOYSA-N
XLogP3.12
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze 8-methyl-8H-cyclohepta[b]naphthalene-5,11-dione 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

3,7-dimethyl-4-(2-methylphenyl)cyclohepta-1,3,5-triene
CID 143691783
8H-cyclohepta[b]naphthalene-5,11-dione
CID 142997660
2-tert-butyl-2H-benzo[g]thiochromene-5,10-dione
CID 141169604
ethane;(7R)-7-methyl-7,10-dihydrobenzo[a]azulene
CID 145348138
anthracene-9,10-dione;hydrofluoride
CID 172728823
CID 67824005
CID 67824005
CID 66807709
CID 66807709
lithium;anthracene-9,10-dione;hydride
CID 174683199
phenanthrene-9,10-dione
CID 6763
anthracene-9,10-dione;carbanide;ethane;yttrium
CID 165067148
anthracene-9,10-dione;propane
CID 162068050
anthracene-9,10-dione;platinum(2+);dichloride
CID 174702138

Frequently Asked Questions

What is the IUPAC name of 8-methyl-8H-cyclohepta[b]naphthalene-5,11-dione?
The IUPAC name of 8-methyl-8H-cyclohepta[b]naphthalene-5,11-dione (CID 142086620) is 8-methyl-8H-cyclohepta[b]naphthalene-5,11-dione.
What is the SMILES notation for 8-methyl-8H-cyclohepta[b]naphthalene-5,11-dione?
The canonical SMILES for 8-methyl-8H-cyclohepta[b]naphthalene-5,11-dione is CC1C=CC2=C(C=C1)C(=O)c1ccccc1C2=O.
What is the InChIKey of 8-methyl-8H-cyclohepta[b]naphthalene-5,11-dione?
The InChIKey is VNXHXHPIWCDBAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O2/c1-10-6-8-13-14(9-7-10)16(18)12-5-3-2-4-11(12)15(13)17/h2-10H,1H3.
What are the key properties of 8-methyl-8H-cyclohepta[b]naphthalene-5,11-dione?
8-methyl-8H-cyclohepta[b]naphthalene-5,11-dione has a molecular weight of 236.27 g/mol, XLogP of 3.12, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-8H-cyclohepta[b]naphthalene-5,11-dione is sourced from PubChem (CID 142086620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).