1-amino-4,8-dinitro-9,10-dioxoanthracene-2-sulfonic acid

C14H7N3O9S — CID 23463685

IUPAC1-amino-4,8-dinitro-9,10-dioxoanthracene-2-sulfonic acid
SMILESNc1c(S(=O)(=O)O)cc([N+](=O)[O-])c2c1C(=O)c1c(cccc1[N+](=O)[O-])C2=O
InChIInChI=1S/C14H7N3O9S/c15-12-8(27(24,25)26)4-7(17(22)23)10-11(12)14(19)9-5(13(10)18)2-1-3-6(9)16(20)21/h1-4H,15H2,(H,24,25,26)
InChIKeyDBLMLIXBQSZJSR-UHFFFAOYSA-N
MW393.29 g/mol
LogP1.11
Rot. Bonds3

About 1-amino-4,8-dinitro-9,10-dioxoanthracene-2-sulfonic acid

1-amino-4,8-dinitro-9,10-dioxoanthracene-2-sulfonic acid (PubChem CID 23463685) has the molecular formula C14H7N3O9S and a molecular weight of 393.29 g/mol. Its IUPAC name is 1-amino-4,8-dinitro-9,10-dioxoanthracene-2-sulfonic acid.

Molecular Properties

Compound Name1-amino-4,8-dinitro-9,10-dioxoanthracene-2-sulfonic acid
PubChem CID23463685
Molecular FormulaC14H7N3O9S
Molecular Weight393.29 g/mol
Exact Mass392.99
IUPAC Name1-amino-4,8-dinitro-9,10-dioxoanthracene-2-sulfonic acid
SMILESNc1c(S(=O)(=O)O)cc([N+](=O)[O-])c2c1C(=O)c1c(cccc1[N+](=O)[O-])C2=O
InChIInChI=1S/C14H7N3O9S/c15-12-8(27(24,25)26)4-7(17(22)23)10-11(12)14(19)9-5(13(10)18)2-1-3-6(9)16(20)21/h1-4H,15H2,(H,24,25,26)
InChIKeyDBLMLIXBQSZJSR-UHFFFAOYSA-N
XLogP1.11
TPSA200.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.29
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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-amino-4,8-dinitro-9,10-dioxoanthracene-2-sulfonyl chloride
CID 54005549
1-amino-4,6-dinitro-9,10-dioxoanthracene-2-sulfonic acid;hydrochloride
CID 88774409
1-amino-6-chloro-4-nitro-9,10-dioxoanthracene-2-sulfonic acid
CID 23463683
1,2-diamino-5-nitroanthracene-9,10-dione
CID 67822246
1,8-dinitroanthracene-9,10-dione;ethanol
CID 159527606
sodium;1-nitroanthracene-9,10-dione;sulfanide
CID 174790562
1-(2-nitrophenyl)anthracene-9,10-dione
CID 624934
6-nitro-9,10-dioxoanthracene-1-sulfonic acid
CID 21410236
5-acetamido-1-amino-4-bromo-9,10-dioxoanthracene-2-sulfonic acid
CID 19851230
sodium 8-hydroxy-4,5-dinitro-9,10-dioxo-2,7-disulfoanthracen-1-olate
CID 170846853
1-amino-4-(methylamino)-9,10-dioxoanthracene-2-sulfonic acid
CID 3904435
5-amino-8-(2-methylanilino)-9,10-dioxoanthracene-1,6-disulfonic acid
CID 54241817

Frequently Asked Questions

What is the IUPAC name of 1-amino-4,8-dinitro-9,10-dioxoanthracene-2-sulfonic acid?
The IUPAC name of 1-amino-4,8-dinitro-9,10-dioxoanthracene-2-sulfonic acid (CID 23463685) is 1-amino-4,8-dinitro-9,10-dioxoanthracene-2-sulfonic acid.
What is the SMILES notation for 1-amino-4,8-dinitro-9,10-dioxoanthracene-2-sulfonic acid?
The canonical SMILES for 1-amino-4,8-dinitro-9,10-dioxoanthracene-2-sulfonic acid is Nc1c(S(=O)(=O)O)cc([N+](=O)[O-])c2c1C(=O)c1c(cccc1[N+](=O)[O-])C2=O.
What is the InChIKey of 1-amino-4,8-dinitro-9,10-dioxoanthracene-2-sulfonic acid?
The InChIKey is DBLMLIXBQSZJSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7N3O9S/c15-12-8(27(24,25)26)4-7(17(22)23)10-11(12)14(19)9-5(13(10)18)2-1-3-6(9)16(20)21/h1-4H,15H2,(H,24,25,26).
What are the key properties of 1-amino-4,8-dinitro-9,10-dioxoanthracene-2-sulfonic acid?
1-amino-4,8-dinitro-9,10-dioxoanthracene-2-sulfonic acid has a molecular weight of 393.29 g/mol, XLogP of 1.11, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4,8-dinitro-9,10-dioxoanthracene-2-sulfonic acid is sourced from PubChem (CID 23463685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).