2-nitrooxy-9,10-dioxoanthracene-1-sulfonic acid

C14H7NO8S — CID 154213660

IUPAC2-nitrooxy-9,10-dioxoanthracene-1-sulfonic acid
SMILESO=C1c2ccccc2C(=O)c2c1ccc(O[N+](=O)[O-])c2S(=O)(=O)O
InChIInChI=1S/C14H7NO8S/c16-12-7-3-1-2-4-8(7)13(17)11-9(12)5-6-10(23-15(18)19)14(11)24(20,21)22/h1-6H,(H,20,21,22)
InChIKeyHSIAJOAGTDCDCO-UHFFFAOYSA-N
MW349.28 g/mol
LogP1.28
Rot. Bonds3

About 2-nitrooxy-9,10-dioxoanthracene-1-sulfonic acid

2-nitrooxy-9,10-dioxoanthracene-1-sulfonic acid (PubChem CID 154213660) has the molecular formula C14H7NO8S and a molecular weight of 349.28 g/mol. Its IUPAC name is 2-nitrooxy-9,10-dioxoanthracene-1-sulfonic acid.

Molecular Properties

Compound Name2-nitrooxy-9,10-dioxoanthracene-1-sulfonic acid
PubChem CID154213660
Molecular FormulaC14H7NO8S
Molecular Weight349.28 g/mol
Exact Mass348.99
IUPAC Name2-nitrooxy-9,10-dioxoanthracene-1-sulfonic acid
SMILESO=C1c2ccccc2C(=O)c2c1ccc(O[N+](=O)[O-])c2S(=O)(=O)O
InChIInChI=1S/C14H7NO8S/c16-12-7-3-1-2-4-8(7)13(17)11-9(12)5-6-10(23-15(18)19)14(11)24(20,21)22/h1-6H,(H,20,21,22)
InChIKeyHSIAJOAGTDCDCO-UHFFFAOYSA-N
XLogP1.28
TPSA140.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.28
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-cyano-9,10-dioxoanthracene-1-sulfonic acid
CID 154160339
(1-hydroxy-9,10-dioxoanthracen-2-yl) hydrogen sulfate
CID 22134392
6-nitro-9,10-dioxoanthracene-1-sulfonic acid
CID 21410236
3-amino-2-hydroxy-9,10-dioxoanthracene-1-sulfonic acid
CID 154119724
lithium;9,10-dioxoanthracene-1-sulfonic acid;hydride
CID 174968408
1-nitro-N'-(1-nitro-9,10-dioxoanthracene-2-carbonyl)-9,10-dioxoanthracene-2-carbohydrazide
CID 6115087
CID 173426019
CID 173426019
sodium 2-carboxy-9,10-dioxoanthracene-1-sulfonate
CID 23701853
sodium 12-hydroxy-6,11-dioxotetracene-5-sulfonic acid
CID 54604227
1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonic acid
CID 142779227
9,10-dioxoanthracene-2-sulfonic acid;hydrate
CID 87345179
CID 131885764
CID 131885764

Frequently Asked Questions

What is the IUPAC name of 2-nitrooxy-9,10-dioxoanthracene-1-sulfonic acid?
The IUPAC name of 2-nitrooxy-9,10-dioxoanthracene-1-sulfonic acid (CID 154213660) is 2-nitrooxy-9,10-dioxoanthracene-1-sulfonic acid.
What is the SMILES notation for 2-nitrooxy-9,10-dioxoanthracene-1-sulfonic acid?
The canonical SMILES for 2-nitrooxy-9,10-dioxoanthracene-1-sulfonic acid is O=C1c2ccccc2C(=O)c2c1ccc(O[N+](=O)[O-])c2S(=O)(=O)O.
What is the InChIKey of 2-nitrooxy-9,10-dioxoanthracene-1-sulfonic acid?
The InChIKey is HSIAJOAGTDCDCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7NO8S/c16-12-7-3-1-2-4-8(7)13(17)11-9(12)5-6-10(23-15(18)19)14(11)24(20,21)22/h1-6H,(H,20,21,22).
What are the key properties of 2-nitrooxy-9,10-dioxoanthracene-1-sulfonic acid?
2-nitrooxy-9,10-dioxoanthracene-1-sulfonic acid has a molecular weight of 349.28 g/mol, XLogP of 1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitrooxy-9,10-dioxoanthracene-1-sulfonic acid is sourced from PubChem (CID 154213660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).