1-(oxiran-2-ylmethoxy)anthracene-9,10-dione

C17H12O4 — CID 13423602

IUPAC1-(oxiran-2-ylmethoxy)anthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2c(OCC3CO3)cccc21
InChIInChI=1S/C17H12O4/c18-16-11-4-1-2-5-12(11)17(19)15-13(16)6-3-7-14(15)21-9-10-8-20-10/h1-7,10H,8-9H2
InChIKeyFKLJHEPYRHDMKQ-UHFFFAOYSA-N
MW280.28 g/mol
LogP2.24
Rot. Bonds3

About 1-(oxiran-2-ylmethoxy)anthracene-9,10-dione

1-(oxiran-2-ylmethoxy)anthracene-9,10-dione (PubChem CID 13423602) has the molecular formula C17H12O4 and a molecular weight of 280.28 g/mol. Its IUPAC name is 1-(oxiran-2-ylmethoxy)anthracene-9,10-dione.

Molecular Properties

Compound Name1-(oxiran-2-ylmethoxy)anthracene-9,10-dione
PubChem CID13423602
Molecular FormulaC17H12O4
Molecular Weight280.28 g/mol
Exact Mass280.07
IUPAC Name1-(oxiran-2-ylmethoxy)anthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2c(OCC3CO3)cccc21
InChIInChI=1S/C17H12O4/c18-16-11-4-1-2-5-12(11)17(19)15-13(16)6-3-7-14(15)21-9-10-8-20-10/h1-7,10H,8-9H2
InChIKeyFKLJHEPYRHDMKQ-UHFFFAOYSA-N
XLogP2.24
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(oxiran-2-ylmethoxy)anthracene-9,10-dione?
The IUPAC name of 1-(oxiran-2-ylmethoxy)anthracene-9,10-dione (CID 13423602) is 1-(oxiran-2-ylmethoxy)anthracene-9,10-dione.
What is the SMILES notation for 1-(oxiran-2-ylmethoxy)anthracene-9,10-dione?
The canonical SMILES for 1-(oxiran-2-ylmethoxy)anthracene-9,10-dione is O=C1c2ccccc2C(=O)c2c(OCC3CO3)cccc21.
What is the InChIKey of 1-(oxiran-2-ylmethoxy)anthracene-9,10-dione?
The InChIKey is FKLJHEPYRHDMKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12O4/c18-16-11-4-1-2-5-12(11)17(19)15-13(16)6-3-7-14(15)21-9-10-8-20-10/h1-7,10H,8-9H2.
What are the key properties of 1-(oxiran-2-ylmethoxy)anthracene-9,10-dione?
1-(oxiran-2-ylmethoxy)anthracene-9,10-dione has a molecular weight of 280.28 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxiran-2-ylmethoxy)anthracene-9,10-dione is sourced from PubChem (CID 13423602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).