1,8-dihydroxy-4-(2-hydroxyethylamino)-5-nitroanthracene-9,10-dione

C16H12N2O7 — CID 134486690

IUPAC1,8-dihydroxy-4-(2-hydroxyethylamino)-5-nitroanthracene-9,10-dione
SMILESO=C1c2c(O)ccc(NCCO)c2C(=O)c2c([N+](=O)[O-])ccc(O)c21
InChIInChI=1S/C16H12N2O7/c19-6-5-17-7-1-3-9(20)13-11(7)15(22)12-8(18(24)25)2-4-10(21)14(12)16(13)23/h1-4,17,19-21H,5-6H2
InChIKeyJZCSSQDSDOSHSG-UHFFFAOYSA-N
MW344.28 g/mol
LogP1.19
Rot. Bonds4

About 1,8-dihydroxy-4-(2-hydroxyethylamino)-5-nitroanthracene-9,10-dione

1,8-dihydroxy-4-(2-hydroxyethylamino)-5-nitroanthracene-9,10-dione (PubChem CID 134486690) has the molecular formula C16H12N2O7 and a molecular weight of 344.28 g/mol. Its IUPAC name is 1,8-dihydroxy-4-(2-hydroxyethylamino)-5-nitroanthracene-9,10-dione.

Molecular Properties

Compound Name1,8-dihydroxy-4-(2-hydroxyethylamino)-5-nitroanthracene-9,10-dione
PubChem CID134486690
Molecular FormulaC16H12N2O7
Molecular Weight344.28 g/mol
Exact Mass344.06
IUPAC Name1,8-dihydroxy-4-(2-hydroxyethylamino)-5-nitroanthracene-9,10-dione
SMILESO=C1c2c(O)ccc(NCCO)c2C(=O)c2c([N+](=O)[O-])ccc(O)c21
InChIInChI=1S/C16H12N2O7/c19-6-5-17-7-1-3-9(20)13-11(7)15(22)12-8(18(24)25)2-4-10(21)14(12)16(13)23/h1-4,17,19-21H,5-6H2
InChIKeyJZCSSQDSDOSHSG-UHFFFAOYSA-N
XLogP1.19
TPSA150.00 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.28
LogP ≤ 51.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,4,5-trihydroxy-8-nitroanthracene-9,10-dione
CID 3116509
copper;1,8-dihydroxy-4,5-dinitroanthracene-9,10-dione
CID 174738241
1,4-dianilino-5-hydroxy-8-nitroanthracene-9,10-dione
CID 14597507
1,8-dihydroxy-2,4,5-trinitroanthracene-9,10-dione
CID 5484961
1,4-dihydroxy-5-[2-(2-hydroxyethylamino)ethylamino]-8-[3-(2-hydroxyethylamino)propylamino]anthracene-9,10-dione
CID 143270488
1,5-dihydroxy-4,8-bis[2-(methylamino)ethylamino]anthracene-9,10-dione
CID 54278326
1-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]-5,8-dihydroxy-4-[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione
CID 44541201
3-[(4,5-dihydroxy-8-nitro-9,10-dioxoanthracen-1-yl)amino]benzamide
CID 163633258
N-(8-acetamido-4,5-dinitro-9,10-dioxoanthracen-1-yl)acetamide
CID 5485377
1-hydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]-4-propan-2-ylanthracene-9,10-dione
CID 139659342
2-[[4-[2-[dimethyl-[(4-nitrophenyl)methyl]azaniumyl]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethyl-dimethyl-[(4-nitrophenyl)methyl]azanium dichloride
CID 71431363
2-[[4-[2-[dimethyl(oxido)azaniumyl]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]-N,N-dimethylethanamine oxide;hydrochloride
CID 11719962

Frequently Asked Questions

What is the IUPAC name of 1,8-dihydroxy-4-(2-hydroxyethylamino)-5-nitroanthracene-9,10-dione?
The IUPAC name of 1,8-dihydroxy-4-(2-hydroxyethylamino)-5-nitroanthracene-9,10-dione (CID 134486690) is 1,8-dihydroxy-4-(2-hydroxyethylamino)-5-nitroanthracene-9,10-dione.
What is the SMILES notation for 1,8-dihydroxy-4-(2-hydroxyethylamino)-5-nitroanthracene-9,10-dione?
The canonical SMILES for 1,8-dihydroxy-4-(2-hydroxyethylamino)-5-nitroanthracene-9,10-dione is O=C1c2c(O)ccc(NCCO)c2C(=O)c2c([N+](=O)[O-])ccc(O)c21.
What is the InChIKey of 1,8-dihydroxy-4-(2-hydroxyethylamino)-5-nitroanthracene-9,10-dione?
The InChIKey is JZCSSQDSDOSHSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O7/c19-6-5-17-7-1-3-9(20)13-11(7)15(22)12-8(18(24)25)2-4-10(21)14(12)16(13)23/h1-4,17,19-21H,5-6H2.
What are the key properties of 1,8-dihydroxy-4-(2-hydroxyethylamino)-5-nitroanthracene-9,10-dione?
1,8-dihydroxy-4-(2-hydroxyethylamino)-5-nitroanthracene-9,10-dione has a molecular weight of 344.28 g/mol, XLogP of 1.19, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-dihydroxy-4-(2-hydroxyethylamino)-5-nitroanthracene-9,10-dione is sourced from PubChem (CID 134486690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).