benzo[a]anthracene-7,12-dione

C18H10O2 — CID 17253

IUPACbenzo[a]anthracene-7,12-dione
SMILESO=C1c2ccccc2C(=O)c2c1ccc1ccccc21
InChIInChI=1S/C18H10O2/c19-17-13-7-3-4-8-14(13)18(20)16-12-6-2-1-5-11(12)9-10-15(16)17/h1-10H
InChIKeyLHMRXAIRPKSGDE-UHFFFAOYSA-N
MW258.28 g/mol
LogP3.62
Rot. Bonds

About benzo[a]anthracene-7,12-dione

benzo[a]anthracene-7,12-dione (PubChem CID 17253) has the molecular formula C18H10O2 and a molecular weight of 258.28 g/mol. Its IUPAC name is benzo[a]anthracene-7,12-dione.

Molecular Properties

Compound Namebenzo[a]anthracene-7,12-dione
PubChem CID17253
Molecular FormulaC18H10O2
Molecular Weight258.28 g/mol
Exact Mass258.07
IUPAC Namebenzo[a]anthracene-7,12-dione
SMILESO=C1c2ccccc2C(=O)c2c1ccc1ccccc21
InChIInChI=1S/C18H10O2/c19-17-13-7-3-4-8-14(13)18(20)16-12-6-2-1-5-11(12)9-10-15(16)17/h1-10H
InChIKeyLHMRXAIRPKSGDE-UHFFFAOYSA-N
XLogP3.62
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzo[a]anthracene-7,12-dione?
The IUPAC name of benzo[a]anthracene-7,12-dione (CID 17253) is benzo[a]anthracene-7,12-dione.
What is the SMILES notation for benzo[a]anthracene-7,12-dione?
The canonical SMILES for benzo[a]anthracene-7,12-dione is O=C1c2ccccc2C(=O)c2c1ccc1ccccc21.
What is the InChIKey of benzo[a]anthracene-7,12-dione?
The InChIKey is LHMRXAIRPKSGDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10O2/c19-17-13-7-3-4-8-14(13)18(20)16-12-6-2-1-5-11(12)9-10-15(16)17/h1-10H.
What are the key properties of benzo[a]anthracene-7,12-dione?
benzo[a]anthracene-7,12-dione has a molecular weight of 258.28 g/mol, XLogP of 3.62, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzo[a]anthracene-7,12-dione is sourced from PubChem (CID 17253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).