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

C14H6N2O8 — CID 3378440

IUPAC1,8-dihydroxy-4,5-dinitroanthracene-9,10-dione
SMILESO=C1c2c(O)ccc([N+](=O)[O-])c2C(=O)c2c([N+](=O)[O-])ccc(O)c21
InChIInChI=1S/C14H6N2O8/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
InChIKeyGJCHQJDEYFYWER-UHFFFAOYSA-N
MW330.21 g/mol
LogP1.69
Rot. Bonds2

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

1,8-dihydroxy-4,5-dinitroanthracene-9,10-dione (PubChem CID 3378440) has the molecular formula C14H6N2O8 and a molecular weight of 330.21 g/mol. Its IUPAC name is 1,8-dihydroxy-4,5-dinitroanthracene-9,10-dione.

Molecular Properties

Compound Name1,8-dihydroxy-4,5-dinitroanthracene-9,10-dione
PubChem CID3378440
Molecular FormulaC14H6N2O8
Molecular Weight330.21 g/mol
Exact Mass330.01
IUPAC Name1,8-dihydroxy-4,5-dinitroanthracene-9,10-dione
SMILESO=C1c2c(O)ccc([N+](=O)[O-])c2C(=O)c2c([N+](=O)[O-])ccc(O)c21
InChIInChI=1S/C14H6N2O8/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
InChIKeyGJCHQJDEYFYWER-UHFFFAOYSA-N
XLogP1.69
TPSA160.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.21
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 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

Frequently Asked Questions

What is the IUPAC name of 1,8-dihydroxy-4,5-dinitroanthracene-9,10-dione?
The IUPAC name of 1,8-dihydroxy-4,5-dinitroanthracene-9,10-dione (CID 3378440) is 1,8-dihydroxy-4,5-dinitroanthracene-9,10-dione.
What is the SMILES notation for 1,8-dihydroxy-4,5-dinitroanthracene-9,10-dione?
The canonical SMILES for 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.
What is the InChIKey of 1,8-dihydroxy-4,5-dinitroanthracene-9,10-dione?
The InChIKey is GJCHQJDEYFYWER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6N2O8/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 1,8-dihydroxy-4,5-dinitroanthracene-9,10-dione?
1,8-dihydroxy-4,5-dinitroanthracene-9,10-dione has a molecular weight of 330.21 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 1,8-dihydroxy-4,5-dinitroanthracene-9,10-dione is sourced from PubChem (CID 3378440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).