1,8-dihydroxy-3-(2-hydroxyethylamino)-2-methylanthracene-9,10-dione

C17H15NO5 — CID 70354783

IUPAC1,8-dihydroxy-3-(2-hydroxyethylamino)-2-methylanthracene-9,10-dione
SMILESCc1c(NCCO)cc2c(c1O)C(=O)c1c(O)cccc1C2=O
InChIInChI=1S/C17H15NO5/c1-8-11(18-5-6-19)7-10-14(15(8)21)17(23)13-9(16(10)22)3-2-4-12(13)20/h2-4,7,18-21H,5-6H2,1H3
InChIKeyKTWAOYMRNBRLAI-UHFFFAOYSA-N
MW313.31 g/mol
LogP1.59
Rot. Bonds3

About 1,8-dihydroxy-3-(2-hydroxyethylamino)-2-methylanthracene-9,10-dione

1,8-dihydroxy-3-(2-hydroxyethylamino)-2-methylanthracene-9,10-dione (PubChem CID 70354783) has the molecular formula C17H15NO5 and a molecular weight of 313.31 g/mol. Its IUPAC name is 1,8-dihydroxy-3-(2-hydroxyethylamino)-2-methylanthracene-9,10-dione.

Molecular Properties

Compound Name1,8-dihydroxy-3-(2-hydroxyethylamino)-2-methylanthracene-9,10-dione
PubChem CID70354783
Molecular FormulaC17H15NO5
Molecular Weight313.31 g/mol
Exact Mass313.10
IUPAC Name1,8-dihydroxy-3-(2-hydroxyethylamino)-2-methylanthracene-9,10-dione
SMILESCc1c(NCCO)cc2c(c1O)C(=O)c1c(O)cccc1C2=O
InChIInChI=1S/C17H15NO5/c1-8-11(18-5-6-19)7-10-14(15(8)21)17(23)13-9(16(10)22)3-2-4-12(13)20/h2-4,7,18-21H,5-6H2,1H3
InChIKeyKTWAOYMRNBRLAI-UHFFFAOYSA-N
XLogP1.59
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 51.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-1,8-dihydroxy-3-methylanthracene-9,10-dione
CID 22833213
1,3,4,5-tetrahydroxy-2-methylanthracene-9,10-dione
CID 71325692
2-chloro-7-(1,8-dihydroxy-3-methyl-9,10-dioxoanthracen-2-yl)-1,3,8-trihydroxy-6-methylanthracene-9,10-dione
CID 90871622
1,4,5-trihydroxy-2-methylanthracene-9,10-dione
CID 10151
3-(2-hydroxyethylamino)benzene-1,2-diol
CID 70502073
1,8-dihydroxy-3-[(4-methylpyridin-1-ium-1-yl)methyl]anthracene-9,10-dione bromide
CID 71617639
2-[(dimethylamino)methyl]-1,8-dihydroxyanthracene-9,10-dione
CID 20527645
2-(2-hydroxyethylamino)-6-methylphenol
CID 68893139
2-[(1S,2R,4S)-2,3-dihydroxy-5-(hydroxymethyl)-4-methylcyclohexyl]oxy-1,8-dihydroxy-3-methylanthracene-9,10-dione
CID 90803722
potassium 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate
CID 42646236
1-hydroxy-5-methylanthracene-9,10-dione
CID 10490094
1,8-dihydroxy-3-methyl-2-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
CID 59121626

Frequently Asked Questions

What is the IUPAC name of 1,8-dihydroxy-3-(2-hydroxyethylamino)-2-methylanthracene-9,10-dione?
The IUPAC name of 1,8-dihydroxy-3-(2-hydroxyethylamino)-2-methylanthracene-9,10-dione (CID 70354783) is 1,8-dihydroxy-3-(2-hydroxyethylamino)-2-methylanthracene-9,10-dione.
What is the SMILES notation for 1,8-dihydroxy-3-(2-hydroxyethylamino)-2-methylanthracene-9,10-dione?
The canonical SMILES for 1,8-dihydroxy-3-(2-hydroxyethylamino)-2-methylanthracene-9,10-dione is Cc1c(NCCO)cc2c(c1O)C(=O)c1c(O)cccc1C2=O.
What is the InChIKey of 1,8-dihydroxy-3-(2-hydroxyethylamino)-2-methylanthracene-9,10-dione?
The InChIKey is KTWAOYMRNBRLAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO5/c1-8-11(18-5-6-19)7-10-14(15(8)21)17(23)13-9(16(10)22)3-2-4-12(13)20/h2-4,7,18-21H,5-6H2,1H3.
What are the key properties of 1,8-dihydroxy-3-(2-hydroxyethylamino)-2-methylanthracene-9,10-dione?
1,8-dihydroxy-3-(2-hydroxyethylamino)-2-methylanthracene-9,10-dione has a molecular weight of 313.31 g/mol, XLogP of 1.59, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-dihydroxy-3-(2-hydroxyethylamino)-2-methylanthracene-9,10-dione is sourced from PubChem (CID 70354783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).