1-hydroxy-5,8-dimethyl-4-(methylamino)anthracene-9,10-dione

C17H15NO3 — CID 59917634

IUPAC1-hydroxy-5,8-dimethyl-4-(methylamino)anthracene-9,10-dione
SMILESCNc1ccc(O)c2c1C(=O)c1c(C)ccc(C)c1C2=O
InChIInChI=1S/C17H15NO3/c1-8-4-5-9(2)13-12(8)16(20)14-10(18-3)6-7-11(19)15(14)17(13)21/h4-7,18-19H,1-3H3
InChIKeyXJXDBZUKFPUTRC-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.83
Rot. Bonds1

About 1-hydroxy-5,8-dimethyl-4-(methylamino)anthracene-9,10-dione

1-hydroxy-5,8-dimethyl-4-(methylamino)anthracene-9,10-dione (PubChem CID 59917634) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is 1-hydroxy-5,8-dimethyl-4-(methylamino)anthracene-9,10-dione.

Molecular Properties

Compound Name1-hydroxy-5,8-dimethyl-4-(methylamino)anthracene-9,10-dione
PubChem CID59917634
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Name1-hydroxy-5,8-dimethyl-4-(methylamino)anthracene-9,10-dione
SMILESCNc1ccc(O)c2c1C(=O)c1c(C)ccc(C)c1C2=O
InChIInChI=1S/C17H15NO3/c1-8-4-5-9(2)13-12(8)16(20)14-10(18-3)6-7-11(19)15(14)17(13)21/h4-7,18-19H,1-3H3
InChIKeyXJXDBZUKFPUTRC-UHFFFAOYSA-N
XLogP2.83
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(butylamino)-4,8-dihydroxy-5-methylanthracene-9,10-dione
CID 123883482
1,5-dihydroxy-4,8-bis[2-(methylamino)ethylamino]anthracene-9,10-dione
CID 54278326
1,4-dihydroxy-5,8-bis[1-(methylamino)ethylamino]anthracene-9,10-dione
CID 88725997
1,4,5-trihydroxy-8-(2,4,6-trimethylanilino)anthracene-9,10-dione
CID 20568132
1-hydroxy-4,5,8-tris(4-methylanilino)anthracene-9,10-dione
CID 14597527
CID 175981713
CID 175981713
1-hydroxy-4,5-dimethyl-10-methylidene-8-(4-propan-2-ylanilino)anthracen-9-one
CID 89188292
4-[[4,8-dihydroxy-5-(2-methyl-4-sulfoanilino)-9,10-dioxoanthracen-1-yl]amino]-3-methylbenzenesulfonic acid
CID 100912688
2-[(5-amino-4,8-dihydroxy-9,10-dioxoanthracen-1-yl)amino]acetonitrile
CID 58070739
2-[[4,8-dihydroxy-9,10-dioxo-5-[2-(trimethylazaniumyl)ethylamino]anthracen-1-yl]amino]ethyl-trimethylazanium diiodide
CID 53472810
N'-[2-[[4,8-dihydroxy-5-[2-(methylamino)ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl]methanimidamide
CID 89036822
1-amino-4-(2-aminoethylamino)-5,8-dihydroxyanthracene-9,10-dione
CID 57036046

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-5,8-dimethyl-4-(methylamino)anthracene-9,10-dione?
The IUPAC name of 1-hydroxy-5,8-dimethyl-4-(methylamino)anthracene-9,10-dione (CID 59917634) is 1-hydroxy-5,8-dimethyl-4-(methylamino)anthracene-9,10-dione.
What is the SMILES notation for 1-hydroxy-5,8-dimethyl-4-(methylamino)anthracene-9,10-dione?
The canonical SMILES for 1-hydroxy-5,8-dimethyl-4-(methylamino)anthracene-9,10-dione is CNc1ccc(O)c2c1C(=O)c1c(C)ccc(C)c1C2=O.
What is the InChIKey of 1-hydroxy-5,8-dimethyl-4-(methylamino)anthracene-9,10-dione?
The InChIKey is XJXDBZUKFPUTRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3/c1-8-4-5-9(2)13-12(8)16(20)14-10(18-3)6-7-11(19)15(14)17(13)21/h4-7,18-19H,1-3H3.
What are the key properties of 1-hydroxy-5,8-dimethyl-4-(methylamino)anthracene-9,10-dione?
1-hydroxy-5,8-dimethyl-4-(methylamino)anthracene-9,10-dione has a molecular weight of 281.31 g/mol, XLogP of 2.83, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-5,8-dimethyl-4-(methylamino)anthracene-9,10-dione is sourced from PubChem (CID 59917634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).