1-amino-4,6-dinitro-9,10-dioxoanthracene-2-sulfonic acid;hydrochloride

C14H8ClN3O9S — CID 88774409

IUPAC1-amino-4,6-dinitro-9,10-dioxoanthracene-2-sulfonic acid;hydrochloride
SMILESCl.Nc1c(S(=O)(=O)O)cc([N+](=O)[O-])c2c1C(=O)c1ccc([N+](=O)[O-])cc1C2=O
InChIInChI=1S/C14H7N3O9S.ClH/c15-12-9(27(24,25)26)4-8(17(22)23)10-11(12)13(18)6-2-1-5(16(20)21)3-7(6)14(10)19;/h1-4H,15H2,(H,24,25,26);1H
InChIKeyTYIVTUYJPODXJJ-UHFFFAOYSA-N
MW429.75 g/mol
LogP1.53
Rot. Bonds3

About 1-amino-4,6-dinitro-9,10-dioxoanthracene-2-sulfonic acid;hydrochloride

1-amino-4,6-dinitro-9,10-dioxoanthracene-2-sulfonic acid;hydrochloride (PubChem CID 88774409) has the molecular formula C14H8ClN3O9S and a molecular weight of 429.75 g/mol. Its IUPAC name is 1-amino-4,6-dinitro-9,10-dioxoanthracene-2-sulfonic acid;hydrochloride.

Molecular Properties

Compound Name1-amino-4,6-dinitro-9,10-dioxoanthracene-2-sulfonic acid;hydrochloride
PubChem CID88774409
Molecular FormulaC14H8ClN3O9S
Molecular Weight429.75 g/mol
Exact Mass428.97
IUPAC Name1-amino-4,6-dinitro-9,10-dioxoanthracene-2-sulfonic acid;hydrochloride
SMILESCl.Nc1c(S(=O)(=O)O)cc([N+](=O)[O-])c2c1C(=O)c1ccc([N+](=O)[O-])cc1C2=O
InChIInChI=1S/C14H7N3O9S.ClH/c15-12-9(27(24,25)26)4-8(17(22)23)10-11(12)13(18)6-2-1-5(16(20)21)3-7(6)14(10)19;/h1-4H,15H2,(H,24,25,26);1H
InChIKeyTYIVTUYJPODXJJ-UHFFFAOYSA-N
XLogP1.53
TPSA200.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.75
LogP ≤ 51.53
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-6-chloro-4-nitro-9,10-dioxoanthracene-2-sulfonic acid
CID 23463683
1-amino-4,8-dinitro-9,10-dioxoanthracene-2-sulfonic acid
CID 23463685
6-nitro-9,10-dioxoanthracene-1-sulfonic acid
CID 21410236
sodium 1-amino-4-fluoro-9,10-dioxoanthracene-2,6-disulfonic acid
CID 71496331
1,3,7-trinitrofluoren-9-one
CID 3117442
1,4-diamino-2-bromo-6-nitroanthracene-9,10-dione
CID 23455965
2-fluoro-5-nitrobenzenesulfonic acid;hydrochloride
CID 174777146
1-amino-4-bromo-9,10-dioxoanthracene-2,7-disulfonic acid
CID 53422342
1-amino-4,8-dinitro-9,10-dioxoanthracene-2-sulfonyl chloride
CID 54005549
1-amino-4-nitro-9,10-dioxoanthracene-2,6-dicarboxylic acid
CID 142641677
2,4-dinitroaniline;sulfuric acid
CID 174852217
2,5-dinitrobenzenesulfonic acid;sulfurochloridic acid
CID 89253341

Frequently Asked Questions

What is the IUPAC name of 1-amino-4,6-dinitro-9,10-dioxoanthracene-2-sulfonic acid;hydrochloride?
The IUPAC name of 1-amino-4,6-dinitro-9,10-dioxoanthracene-2-sulfonic acid;hydrochloride (CID 88774409) is 1-amino-4,6-dinitro-9,10-dioxoanthracene-2-sulfonic acid;hydrochloride.
What is the SMILES notation for 1-amino-4,6-dinitro-9,10-dioxoanthracene-2-sulfonic acid;hydrochloride?
The canonical SMILES for 1-amino-4,6-dinitro-9,10-dioxoanthracene-2-sulfonic acid;hydrochloride is Cl.Nc1c(S(=O)(=O)O)cc([N+](=O)[O-])c2c1C(=O)c1ccc([N+](=O)[O-])cc1C2=O.
What is the InChIKey of 1-amino-4,6-dinitro-9,10-dioxoanthracene-2-sulfonic acid;hydrochloride?
The InChIKey is TYIVTUYJPODXJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7N3O9S.ClH/c15-12-9(27(24,25)26)4-8(17(22)23)10-11(12)13(18)6-2-1-5(16(20)21)3-7(6)14(10)19;/h1-4H,15H2,(H,24,25,26);1H.
What are the key properties of 1-amino-4,6-dinitro-9,10-dioxoanthracene-2-sulfonic acid;hydrochloride?
1-amino-4,6-dinitro-9,10-dioxoanthracene-2-sulfonic acid;hydrochloride has a molecular weight of 429.75 g/mol, XLogP of 1.53, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4,6-dinitro-9,10-dioxoanthracene-2-sulfonic acid;hydrochloride is sourced from PubChem (CID 88774409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).