anthracene-1,2-dione

C28H16O4 — CID 160810098

IUPACanthracene-1,2-dione
SMILESO=C1C=Cc2cc3ccccc3cc2C1=O.O=C1C=Cc2cc3ccccc3cc2C1=O
InChIInChI=1S/2C14H8O2/c2*15-13-6-5-11-7-9-3-1-2-4-10(9)8-12(11)14(13)16/h2*1-8H
InChIKeySEEYHODCBSFJEE-UHFFFAOYSA-N
MW416.43 g/mol
LogP5.24
Rot. Bonds

About anthracene-1,2-dione

anthracene-1,2-dione (PubChem CID 160810098) has the molecular formula C28H16O4 and a molecular weight of 416.43 g/mol. Its IUPAC name is anthracene-1,2-dione.

Molecular Properties

Compound Nameanthracene-1,2-dione
PubChem CID160810098
Molecular FormulaC28H16O4
Molecular Weight416.43 g/mol
Exact Mass416.10
IUPAC Nameanthracene-1,2-dione
SMILESO=C1C=Cc2cc3ccccc3cc2C1=O.O=C1C=Cc2cc3ccccc3cc2C1=O
InChIInChI=1S/2C14H8O2/c2*15-13-6-5-11-7-9-3-1-2-4-10(9)8-12(11)14(13)16/h2*1-8H
InChIKeySEEYHODCBSFJEE-UHFFFAOYSA-N
XLogP5.24
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.43
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of anthracene-1,2-dione?
The IUPAC name of anthracene-1,2-dione (CID 160810098) is anthracene-1,2-dione.
What is the SMILES notation for anthracene-1,2-dione?
The canonical SMILES for anthracene-1,2-dione is O=C1C=Cc2cc3ccccc3cc2C1=O.O=C1C=Cc2cc3ccccc3cc2C1=O.
What is the InChIKey of anthracene-1,2-dione?
The InChIKey is SEEYHODCBSFJEE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H8O2/c2*15-13-6-5-11-7-9-3-1-2-4-10(9)8-12(11)14(13)16/h2*1-8H.
What are the key properties of anthracene-1,2-dione?
anthracene-1,2-dione has a molecular weight of 416.43 g/mol, XLogP of 5.24, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for anthracene-1,2-dione is sourced from PubChem (CID 160810098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).