1-amino-3-ethoxy-4-hydroxy-2-methoxyanthracene-9,10-dione

C17H15NO5 — CID 70603510

IUPAC1-amino-3-ethoxy-4-hydroxy-2-methoxyanthracene-9,10-dione
SMILESCCOc1c(O)c2c(c(N)c1OC)C(=O)c1ccccc1C2=O
InChIInChI=1S/C17H15NO5/c1-3-23-17-15(21)11-10(12(18)16(17)22-2)13(19)8-6-4-5-7-9(8)14(11)20/h4-7,21H,3,18H2,1-2H3
InChIKeyNLECVZQOMCUFEO-UHFFFAOYSA-N
MW313.31 g/mol
LogP2.16
Rot. Bonds3

About 1-amino-3-ethoxy-4-hydroxy-2-methoxyanthracene-9,10-dione

1-amino-3-ethoxy-4-hydroxy-2-methoxyanthracene-9,10-dione (PubChem CID 70603510) has the molecular formula C17H15NO5 and a molecular weight of 313.31 g/mol. Its IUPAC name is 1-amino-3-ethoxy-4-hydroxy-2-methoxyanthracene-9,10-dione.

Molecular Properties

Compound Name1-amino-3-ethoxy-4-hydroxy-2-methoxyanthracene-9,10-dione
PubChem CID70603510
Molecular FormulaC17H15NO5
Molecular Weight313.31 g/mol
Exact Mass313.10
IUPAC Name1-amino-3-ethoxy-4-hydroxy-2-methoxyanthracene-9,10-dione
SMILESCCOc1c(O)c2c(c(N)c1OC)C(=O)c1ccccc1C2=O
InChIInChI=1S/C17H15NO5/c1-3-23-17-15(21)11-10(12(18)16(17)22-2)13(19)8-6-4-5-7-9(8)14(11)20/h4-7,21H,3,18H2,1-2H3
InChIKeyNLECVZQOMCUFEO-UHFFFAOYSA-N
XLogP2.16
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 52.16
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'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-ethoxy-4-hydroxy-2-methoxyanthracene-9,10-dione?
The IUPAC name of 1-amino-3-ethoxy-4-hydroxy-2-methoxyanthracene-9,10-dione (CID 70603510) is 1-amino-3-ethoxy-4-hydroxy-2-methoxyanthracene-9,10-dione.
What is the SMILES notation for 1-amino-3-ethoxy-4-hydroxy-2-methoxyanthracene-9,10-dione?
The canonical SMILES for 1-amino-3-ethoxy-4-hydroxy-2-methoxyanthracene-9,10-dione is CCOc1c(O)c2c(c(N)c1OC)C(=O)c1ccccc1C2=O.
What is the InChIKey of 1-amino-3-ethoxy-4-hydroxy-2-methoxyanthracene-9,10-dione?
The InChIKey is NLECVZQOMCUFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO5/c1-3-23-17-15(21)11-10(12(18)16(17)22-2)13(19)8-6-4-5-7-9(8)14(11)20/h4-7,21H,3,18H2,1-2H3.
What are the key properties of 1-amino-3-ethoxy-4-hydroxy-2-methoxyanthracene-9,10-dione?
1-amino-3-ethoxy-4-hydroxy-2-methoxyanthracene-9,10-dione has a molecular weight of 313.31 g/mol, XLogP of 2.16, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-ethoxy-4-hydroxy-2-methoxyanthracene-9,10-dione is sourced from PubChem (CID 70603510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).