7-methylbenzo[a]anthracene-5,6-dione

C19H12O2 — CID 176653825

IUPAC7-methylbenzo[a]anthracene-5,6-dione
SMILESCc1c2c(cc3ccccc13)-c1ccccc1C(=O)C2=O
InChIInChI=1S/C19H12O2/c1-11-13-7-3-2-6-12(13)10-16-14-8-4-5-9-15(14)18(20)19(21)17(11)16/h2-10H,1H3
InChIKeyKFOZPMAITKHDLG-UHFFFAOYSA-N
MW272.30 g/mol
LogP4.19
Rot. Bonds

About 7-methylbenzo[a]anthracene-5,6-dione

7-methylbenzo[a]anthracene-5,6-dione (PubChem CID 176653825) has the molecular formula C19H12O2 and a molecular weight of 272.30 g/mol. Its IUPAC name is 7-methylbenzo[a]anthracene-5,6-dione.

Molecular Properties

Compound Name7-methylbenzo[a]anthracene-5,6-dione
PubChem CID176653825
Molecular FormulaC19H12O2
Molecular Weight272.30 g/mol
Exact Mass272.08
IUPAC Name7-methylbenzo[a]anthracene-5,6-dione
SMILESCc1c2c(cc3ccccc13)-c1ccccc1C(=O)C2=O
InChIInChI=1S/C19H12O2/c1-11-13-7-3-2-6-12(13)10-16-14-8-4-5-9-15(14)18(20)19(21)17(11)16/h2-10H,1H3
InChIKeyKFOZPMAITKHDLG-UHFFFAOYSA-N
XLogP4.19
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

10,14-dimethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-one
CID 118473639
6-methylbenzo[a]anthracene-7,12-dione
CID 12934886
10-triethylsilylbenzo[b]fluoren-11-one
CID 11256447
ethyl 11-oxobenzo[b]fluorene-10-carboxylate
CID 10946575
lithium;hydride;9-methylanthracene
CID 174773747
5-methoxybenzo[b]fluoren-11-one
CID 10753817
phenanthrene-9,10-dione
CID 6763
benzo[a]tetracene-8,13-dione
CID 628034
5-hydroxybenzo[b]fluoren-11-one
CID 177478830
9-(2-methyl-3-phenanthren-9-ylphenyl)phenanthrene
CID 58099808
1,2,3,4-tetramethylpentacene-6,13-dione
CID 141286138
9,10-dimethylanthracene;bis(9-methylanthracene)
CID 159714317

Frequently Asked Questions

What is the IUPAC name of 7-methylbenzo[a]anthracene-5,6-dione?
The IUPAC name of 7-methylbenzo[a]anthracene-5,6-dione (CID 176653825) is 7-methylbenzo[a]anthracene-5,6-dione.
What is the SMILES notation for 7-methylbenzo[a]anthracene-5,6-dione?
The canonical SMILES for 7-methylbenzo[a]anthracene-5,6-dione is Cc1c2c(cc3ccccc13)-c1ccccc1C(=O)C2=O.
What is the InChIKey of 7-methylbenzo[a]anthracene-5,6-dione?
The InChIKey is KFOZPMAITKHDLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12O2/c1-11-13-7-3-2-6-12(13)10-16-14-8-4-5-9-15(14)18(20)19(21)17(11)16/h2-10H,1H3.
What are the key properties of 7-methylbenzo[a]anthracene-5,6-dione?
7-methylbenzo[a]anthracene-5,6-dione has a molecular weight of 272.30 g/mol, XLogP of 4.19, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methylbenzo[a]anthracene-5,6-dione is sourced from PubChem (CID 176653825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).