copper;1,8-dihydroxy-4,5-dinitroanthracene-9,10-dione

C14H6CuN2O8 — CID 174738241

IUPACcopper;1,8-dihydroxy-4,5-dinitroanthracene-9,10-dione
SMILESO=C1c2c(O)ccc([N+](=O)[O-])c2C(=O)c2c([N+](=O)[O-])ccc(O)c21.[Cu]
InChIInChI=1S/C14H6N2O8.Cu/c17-7-3-1-5(15(21)22)9-11(7)14(20)12-8(18)4-2-6(16(23)24)10(12)13(9)19;/h1-4,17-18H;
InChIKeyRFCMSPQGSLFCEL-UHFFFAOYSA-N
MW393.75 g/mol
LogP1.69
Rot. Bonds2

About copper;1,8-dihydroxy-4,5-dinitroanthracene-9,10-dione

copper;1,8-dihydroxy-4,5-dinitroanthracene-9,10-dione (PubChem CID 174738241) has the molecular formula C14H6CuN2O8 and a molecular weight of 393.75 g/mol. Its IUPAC name is copper;1,8-dihydroxy-4,5-dinitroanthracene-9,10-dione.

Molecular Properties

Compound Namecopper;1,8-dihydroxy-4,5-dinitroanthracene-9,10-dione
PubChem CID174738241
Molecular FormulaC14H6CuN2O8
Molecular Weight393.75 g/mol
Exact Mass392.94
IUPAC Namecopper;1,8-dihydroxy-4,5-dinitroanthracene-9,10-dione
SMILESO=C1c2c(O)ccc([N+](=O)[O-])c2C(=O)c2c([N+](=O)[O-])ccc(O)c21.[Cu]
InChIInChI=1S/C14H6N2O8.Cu/c17-7-3-1-5(15(21)22)9-11(7)14(20)12-8(18)4-2-6(16(23)24)10(12)13(9)19;/h1-4,17-18H;
InChIKeyRFCMSPQGSLFCEL-UHFFFAOYSA-N
XLogP1.69
TPSA160.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.75
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze copper;1,8-dihydroxy-4,5-dinitroanthracene-9,10-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,4,5-trihydroxy-8-nitroanthracene-9,10-dione
CID 3116509
1,8-dihydroxy-2,4,5-trinitroanthracene-9,10-dione
CID 5484961
1,8-dihydroxy-4-(2-hydroxyethylamino)-5-nitroanthracene-9,10-dione
CID 134486690
1,4-dianilino-5-hydroxy-8-nitroanthracene-9,10-dione
CID 14597507
1,8-dihydroxy-4-nitro-5-thiophen-2-ylanthracene-9,10-dione
CID 154412233
3-[(4,5-dihydroxy-8-nitro-9,10-dioxoanthracen-1-yl)amino]benzamide
CID 163633258
CID 175981713
CID 175981713
N-(8-acetamido-4,5-dinitro-9,10-dioxoanthracen-1-yl)acetamide
CID 5485377
1,5-dimethoxy-4,8-dinitroanthracene-9,10-dione
CID 21413446
1,2,4-trifluoro-5,8-dihydroxy-3-(2-methyl-6-nitroanilino)anthracene-9,10-dione
CID 18970575
3-chloro-4-nitrobenzene-1,2-diol
CID 68960315
2-bromo-4-nitrobenzene-1,3-diol
CID 86810433

Frequently Asked Questions

What is the IUPAC name of copper;1,8-dihydroxy-4,5-dinitroanthracene-9,10-dione?
The IUPAC name of copper;1,8-dihydroxy-4,5-dinitroanthracene-9,10-dione (CID 174738241) is copper;1,8-dihydroxy-4,5-dinitroanthracene-9,10-dione.
What is the SMILES notation for copper;1,8-dihydroxy-4,5-dinitroanthracene-9,10-dione?
The canonical SMILES for copper;1,8-dihydroxy-4,5-dinitroanthracene-9,10-dione is O=C1c2c(O)ccc([N+](=O)[O-])c2C(=O)c2c([N+](=O)[O-])ccc(O)c21.[Cu].
What is the InChIKey of copper;1,8-dihydroxy-4,5-dinitroanthracene-9,10-dione?
The InChIKey is RFCMSPQGSLFCEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6N2O8.Cu/c17-7-3-1-5(15(21)22)9-11(7)14(20)12-8(18)4-2-6(16(23)24)10(12)13(9)19;/h1-4,17-18H;.
What are the key properties of copper;1,8-dihydroxy-4,5-dinitroanthracene-9,10-dione?
copper;1,8-dihydroxy-4,5-dinitroanthracene-9,10-dione has a molecular weight of 393.75 g/mol, XLogP of 1.69, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for copper;1,8-dihydroxy-4,5-dinitroanthracene-9,10-dione is sourced from PubChem (CID 174738241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).