2-amino-4,6-dinitrobenzenesulfonic acid

C6H5N3O7S — CID 130181246

IUPAC2-amino-4,6-dinitrobenzenesulfonic acid
SMILESNc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1S(=O)(=O)O
InChIInChI=1S/C6H5N3O7S/c7-4-1-3(8(10)11)2-5(9(12)13)6(4)17(14,15)16/h1-2H,7H2,(H,14,15,16)
InChIKeyQXXCNGNRVWWVOA-UHFFFAOYSA-N
MW263.19 g/mol
LogP0.33
Rot. Bonds3

About 2-amino-4,6-dinitrobenzenesulfonic acid

2-amino-4,6-dinitrobenzenesulfonic acid (PubChem CID 130181246) has the molecular formula C6H5N3O7S and a molecular weight of 263.19 g/mol. Its IUPAC name is 2-amino-4,6-dinitrobenzenesulfonic acid.

Molecular Properties

Compound Name2-amino-4,6-dinitrobenzenesulfonic acid
PubChem CID130181246
Molecular FormulaC6H5N3O7S
Molecular Weight263.19 g/mol
Exact Mass262.98
IUPAC Name2-amino-4,6-dinitrobenzenesulfonic acid
SMILESNc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1S(=O)(=O)O
InChIInChI=1S/C6H5N3O7S/c7-4-1-3(8(10)11)2-5(9(12)13)6(4)17(14,15)16/h1-2H,7H2,(H,14,15,16)
InChIKeyQXXCNGNRVWWVOA-UHFFFAOYSA-N
XLogP0.33
TPSA166.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.19
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

CID 45157719
CID 45157719
2,4-dinitroaniline;sulfuric acid
CID 174852217
2-bromo-4,6-dinitroaniline;sulfuric acid
CID 174616182
nickel(2+);bis(2,4,6-trinitrobenzenesulfonate)
CID 517494
sodium 2-methyl-3,5-dinitrobenzenesulfonic acid
CID 54602379
4-chloro-2,6-dinitrobenzenesulfonic acid
CID 3510155
2-amino-6-methyl-4-nitrobenzenesulfonamide
CID 142791442
3-(3,5-dinitro-2-sulfophenyl)-2-sulfobenzoic acid
CID 130310552
4-amino-3,5-dinitrobenzenesulfonic acid
CID 3562834
calcium bis(2,4,6-trinitrophenolate)
CID 517024
strontium bis(2,4,6-trinitrophenolate)
CID 90471623
2-amino-3-methyl-5-nitrobenzenesulfonic acid
CID 20545453

Frequently Asked Questions

What is the IUPAC name of 2-amino-4,6-dinitrobenzenesulfonic acid?
The IUPAC name of 2-amino-4,6-dinitrobenzenesulfonic acid (CID 130181246) is 2-amino-4,6-dinitrobenzenesulfonic acid.
What is the SMILES notation for 2-amino-4,6-dinitrobenzenesulfonic acid?
The canonical SMILES for 2-amino-4,6-dinitrobenzenesulfonic acid is Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1S(=O)(=O)O.
What is the InChIKey of 2-amino-4,6-dinitrobenzenesulfonic acid?
The InChIKey is QXXCNGNRVWWVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N3O7S/c7-4-1-3(8(10)11)2-5(9(12)13)6(4)17(14,15)16/h1-2H,7H2,(H,14,15,16).
What are the key properties of 2-amino-4,6-dinitrobenzenesulfonic acid?
2-amino-4,6-dinitrobenzenesulfonic acid has a molecular weight of 263.19 g/mol, XLogP of 0.33, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4,6-dinitrobenzenesulfonic acid is sourced from PubChem (CID 130181246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).