1-[(5-hydroxy-2-methoxyoxan-4-yl)amino]anthracene-9,10-dione

C20H19NO5 — CID 145026861

IUPAC1-[(5-hydroxy-2-methoxyoxan-4-yl)amino]anthracene-9,10-dione
SMILESCOC1CC(Nc2cccc3c2C(=O)c2ccccc2C3=O)C(O)CO1
InChIInChI=1S/C20H19NO5/c1-25-17-9-15(16(22)10-26-17)21-14-8-4-7-13-18(14)20(24)12-6-3-2-5-11(12)19(13)23/h2-8,15-17,21-22H,9-10H2,1H3
InChIKeyKCZUDOZVHYELKK-UHFFFAOYSA-N
MW353.37 g/mol
LogP2.00
Rot. Bonds3

About 1-[(5-hydroxy-2-methoxyoxan-4-yl)amino]anthracene-9,10-dione

1-[(5-hydroxy-2-methoxyoxan-4-yl)amino]anthracene-9,10-dione (PubChem CID 145026861) has the molecular formula C20H19NO5 and a molecular weight of 353.37 g/mol. Its IUPAC name is 1-[(5-hydroxy-2-methoxyoxan-4-yl)amino]anthracene-9,10-dione.

Molecular Properties

Compound Name1-[(5-hydroxy-2-methoxyoxan-4-yl)amino]anthracene-9,10-dione
PubChem CID145026861
Molecular FormulaC20H19NO5
Molecular Weight353.37 g/mol
Exact Mass353.13
IUPAC Name1-[(5-hydroxy-2-methoxyoxan-4-yl)amino]anthracene-9,10-dione
SMILESCOC1CC(Nc2cccc3c2C(=O)c2ccccc2C3=O)C(O)CO1
InChIInChI=1S/C20H19NO5/c1-25-17-9-15(16(22)10-26-17)21-14-8-4-7-13-18(14)20(24)12-6-3-2-5-11(12)19(13)23/h2-8,15-17,21-22H,9-10H2,1H3
InChIKeyKCZUDOZVHYELKK-UHFFFAOYSA-N
XLogP2.00
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-hydroxy-2-methoxyoxan-4-yl)amino]anthracene-9,10-dione?
The IUPAC name of 1-[(5-hydroxy-2-methoxyoxan-4-yl)amino]anthracene-9,10-dione (CID 145026861) is 1-[(5-hydroxy-2-methoxyoxan-4-yl)amino]anthracene-9,10-dione.
What is the SMILES notation for 1-[(5-hydroxy-2-methoxyoxan-4-yl)amino]anthracene-9,10-dione?
The canonical SMILES for 1-[(5-hydroxy-2-methoxyoxan-4-yl)amino]anthracene-9,10-dione is COC1CC(Nc2cccc3c2C(=O)c2ccccc2C3=O)C(O)CO1.
What is the InChIKey of 1-[(5-hydroxy-2-methoxyoxan-4-yl)amino]anthracene-9,10-dione?
The InChIKey is KCZUDOZVHYELKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO5/c1-25-17-9-15(16(22)10-26-17)21-14-8-4-7-13-18(14)20(24)12-6-3-2-5-11(12)19(13)23/h2-8,15-17,21-22H,9-10H2,1H3.
What are the key properties of 1-[(5-hydroxy-2-methoxyoxan-4-yl)amino]anthracene-9,10-dione?
1-[(5-hydroxy-2-methoxyoxan-4-yl)amino]anthracene-9,10-dione has a molecular weight of 353.37 g/mol, XLogP of 2.00, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-hydroxy-2-methoxyoxan-4-yl)amino]anthracene-9,10-dione is sourced from PubChem (CID 145026861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).