anthracene-1,2,4,9,10-pentone

C14H6O5 — CID 68577943

IUPACanthracene-1,2,4,9,10-pentone
SMILESO=C1CC(=O)C2=C(C1=O)C(=O)c1ccccc1C2=O
InChIInChI=1S/C14H6O5/c15-8-5-9(16)14(19)11-10(8)12(17)6-3-1-2-4-7(6)13(11)18/h1-4H,5H2
InChIKeyREYDKQTUFMZOQS-UHFFFAOYSA-N
MW254.20 g/mol
LogP0.47
Rot. Bonds

About anthracene-1,2,4,9,10-pentone

anthracene-1,2,4,9,10-pentone (PubChem CID 68577943) has the molecular formula C14H6O5 and a molecular weight of 254.20 g/mol. Its IUPAC name is anthracene-1,2,4,9,10-pentone.

Molecular Properties

Compound Nameanthracene-1,2,4,9,10-pentone
PubChem CID68577943
Molecular FormulaC14H6O5
Molecular Weight254.20 g/mol
Exact Mass254.02
IUPAC Nameanthracene-1,2,4,9,10-pentone
SMILESO=C1CC(=O)C2=C(C1=O)C(=O)c1ccccc1C2=O
InChIInChI=1S/C14H6O5/c15-8-5-9(16)14(19)11-10(8)12(17)6-3-1-2-4-7(6)13(11)18/h1-4H,5H2
InChIKeyREYDKQTUFMZOQS-UHFFFAOYSA-N
XLogP0.47
TPSA85.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.20
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze anthracene-1,2,4,9,10-pentone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of anthracene-1,2,4,9,10-pentone?
The IUPAC name of anthracene-1,2,4,9,10-pentone (CID 68577943) is anthracene-1,2,4,9,10-pentone.
What is the SMILES notation for anthracene-1,2,4,9,10-pentone?
The canonical SMILES for anthracene-1,2,4,9,10-pentone is O=C1CC(=O)C2=C(C1=O)C(=O)c1ccccc1C2=O.
What is the InChIKey of anthracene-1,2,4,9,10-pentone?
The InChIKey is REYDKQTUFMZOQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6O5/c15-8-5-9(16)14(19)11-10(8)12(17)6-3-1-2-4-7(6)13(11)18/h1-4H,5H2.
What are the key properties of anthracene-1,2,4,9,10-pentone?
anthracene-1,2,4,9,10-pentone has a molecular weight of 254.20 g/mol, XLogP of 0.47, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for anthracene-1,2,4,9,10-pentone is sourced from PubChem (CID 68577943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).