1-[ethyl(hydroxy)amino]-4-(methylamino)anthracene-9,10-dione

C17H16N2O3 — CID 54268591

IUPAC1-[ethyl(hydroxy)amino]-4-(methylamino)anthracene-9,10-dione
SMILESCCN(O)c1ccc(NC)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C17H16N2O3/c1-3-19(22)13-9-8-12(18-2)14-15(13)17(21)11-7-5-4-6-10(11)16(14)20/h4-9,18,22H,3H2,1-2H3
InChIKeyRINOULHEKBUHDU-UHFFFAOYSA-N
MW296.33 g/mol
LogP2.72
Rot. Bonds3

About 1-[ethyl(hydroxy)amino]-4-(methylamino)anthracene-9,10-dione

1-[ethyl(hydroxy)amino]-4-(methylamino)anthracene-9,10-dione (PubChem CID 54268591) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is 1-[ethyl(hydroxy)amino]-4-(methylamino)anthracene-9,10-dione.

Molecular Properties

Compound Name1-[ethyl(hydroxy)amino]-4-(methylamino)anthracene-9,10-dione
PubChem CID54268591
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Name1-[ethyl(hydroxy)amino]-4-(methylamino)anthracene-9,10-dione
SMILESCCN(O)c1ccc(NC)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C17H16N2O3/c1-3-19(22)13-9-8-12(18-2)14-15(13)17(21)11-7-5-4-6-10(11)16(14)20/h4-9,18,22H,3H2,1-2H3
InChIKeyRINOULHEKBUHDU-UHFFFAOYSA-N
XLogP2.72
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[ethyl(hydroxy)amino]-4-(methylamino)anthracene-9,10-dione?
The IUPAC name of 1-[ethyl(hydroxy)amino]-4-(methylamino)anthracene-9,10-dione (CID 54268591) is 1-[ethyl(hydroxy)amino]-4-(methylamino)anthracene-9,10-dione.
What is the SMILES notation for 1-[ethyl(hydroxy)amino]-4-(methylamino)anthracene-9,10-dione?
The canonical SMILES for 1-[ethyl(hydroxy)amino]-4-(methylamino)anthracene-9,10-dione is CCN(O)c1ccc(NC)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 1-[ethyl(hydroxy)amino]-4-(methylamino)anthracene-9,10-dione?
The InChIKey is RINOULHEKBUHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3/c1-3-19(22)13-9-8-12(18-2)14-15(13)17(21)11-7-5-4-6-10(11)16(14)20/h4-9,18,22H,3H2,1-2H3.
What are the key properties of 1-[ethyl(hydroxy)amino]-4-(methylamino)anthracene-9,10-dione?
1-[ethyl(hydroxy)amino]-4-(methylamino)anthracene-9,10-dione has a molecular weight of 296.33 g/mol, XLogP of 2.72, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[ethyl(hydroxy)amino]-4-(methylamino)anthracene-9,10-dione is sourced from PubChem (CID 54268591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).