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

C14H6N2O8 — CID 3090916

IUPAC1,5-dihydroxy-4,8-dinitroanthracene-9,10-dione
SMILESO=C1c2c(O)ccc([N+](=O)[O-])c2C(=O)c2c(O)ccc([N+](=O)[O-])c21
InChIInChI=1S/C14H6N2O8/c17-7-3-1-5(15(21)22)9-11(7)14(20)10-6(16(23)24)2-4-8(18)12(10)13(9)19/h1-4,17-18H
InChIKeyCUIHODIOWPLCMG-UHFFFAOYSA-N
MW330.21 g/mol
LogP1.69
Rot. Bonds2

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

1,5-dihydroxy-4,8-dinitroanthracene-9,10-dione (PubChem CID 3090916) has the molecular formula C14H6N2O8 and a molecular weight of 330.21 g/mol. Its IUPAC name is 1,5-dihydroxy-4,8-dinitroanthracene-9,10-dione.

Molecular Properties

Compound Name1,5-dihydroxy-4,8-dinitroanthracene-9,10-dione
PubChem CID3090916
Molecular FormulaC14H6N2O8
Molecular Weight330.21 g/mol
Exact Mass330.01
IUPAC Name1,5-dihydroxy-4,8-dinitroanthracene-9,10-dione
SMILESO=C1c2c(O)ccc([N+](=O)[O-])c2C(=O)c2c(O)ccc([N+](=O)[O-])c21
InChIInChI=1S/C14H6N2O8/c17-7-3-1-5(15(21)22)9-11(7)14(20)10-6(16(23)24)2-4-8(18)12(10)13(9)19/h1-4,17-18H
InChIKeyCUIHODIOWPLCMG-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'}

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Frequently Asked Questions

What is the IUPAC name of 1,5-dihydroxy-4,8-dinitroanthracene-9,10-dione?
The IUPAC name of 1,5-dihydroxy-4,8-dinitroanthracene-9,10-dione (CID 3090916) is 1,5-dihydroxy-4,8-dinitroanthracene-9,10-dione.
What is the SMILES notation for 1,5-dihydroxy-4,8-dinitroanthracene-9,10-dione?
The canonical SMILES for 1,5-dihydroxy-4,8-dinitroanthracene-9,10-dione is O=C1c2c(O)ccc([N+](=O)[O-])c2C(=O)c2c(O)ccc([N+](=O)[O-])c21.
What is the InChIKey of 1,5-dihydroxy-4,8-dinitroanthracene-9,10-dione?
The InChIKey is CUIHODIOWPLCMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6N2O8/c17-7-3-1-5(15(21)22)9-11(7)14(20)10-6(16(23)24)2-4-8(18)12(10)13(9)19/h1-4,17-18H.
What are the key properties of 1,5-dihydroxy-4,8-dinitroanthracene-9,10-dione?
1,5-dihydroxy-4,8-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 1,5-dihydroxy-4,8-dinitroanthracene-9,10-dione is sourced from PubChem (CID 3090916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).