2-(4-aminoanilino)-5-nitrobenzenesulfonic acid

C12H11N3O5S — CID 3265240

IUPAC2-(4-aminoanilino)-5-nitrobenzenesulfonic acid
SMILESNc1ccc(Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)O)cc1
InChIInChI=1S/C12H11N3O5S/c13-8-1-3-9(4-2-8)14-11-6-5-10(15(16)17)7-12(11)21(18,19)20/h1-7,14H,13H2,(H,18,19,20)
InChIKeyGSITZZUEHIPPMH-UHFFFAOYSA-N
MW309.30 g/mol
LogP2.17
Rot. Bonds4

About 2-(4-aminoanilino)-5-nitrobenzenesulfonic acid

2-(4-aminoanilino)-5-nitrobenzenesulfonic acid (PubChem CID 3265240) has the molecular formula C12H11N3O5S and a molecular weight of 309.30 g/mol. Its IUPAC name is 2-(4-aminoanilino)-5-nitrobenzenesulfonic acid.

Molecular Properties

Compound Name2-(4-aminoanilino)-5-nitrobenzenesulfonic acid
PubChem CID3265240
Molecular FormulaC12H11N3O5S
Molecular Weight309.30 g/mol
Exact Mass309.04
IUPAC Name2-(4-aminoanilino)-5-nitrobenzenesulfonic acid
SMILESNc1ccc(Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)O)cc1
InChIInChI=1S/C12H11N3O5S/c13-8-1-3-9(4-2-8)14-11-6-5-10(15(16)17)7-12(11)21(18,19)20/h1-7,14H,13H2,(H,18,19,20)
InChIKeyGSITZZUEHIPPMH-UHFFFAOYSA-N
XLogP2.17
TPSA135.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.30
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', '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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

C.I. Acid Orange 3
CID 5284435
Benzenesulfonic acid, 5-amino-2-((4-aminophenyl)amino)-
CID 67070
Benzenesulfonic acid, 5-amino-2-(phenylamino)-
CID 66671
Benzenesulfonic acid, 2-amino-5-nitro-
CID 66786
Benzenesulfonamide, 3-nitro-4-(phenylamino)-
CID 82980
N-[2-(4-nitroanilino)ethyl]benzenesulfonamide
CID 459019
Benzenesulfonamide, 2-amino-N-ethyl-5-nitro-N-phenyl-
CID 67001
Ammonium 2-amino-5-nitrobenzenesulfonate
CID 78049
4-(p-Aminoanilino)-3-nitrobenzenesulphonic acid
CID 5464135
5-((2,4-Dinitrophenyl)amino)-2-(phenylamino)benzenesulfonic acid
CID 3344848
Sodium 2-amino-5-nitrobenzenesulphonate
CID 121742
N-{3-[(4-nitrophenyl)amino]propyl}benzenesulfonamide
CID 2883302

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminoanilino)-5-nitrobenzenesulfonic acid?
The IUPAC name of 2-(4-aminoanilino)-5-nitrobenzenesulfonic acid (CID 3265240) is 2-(4-aminoanilino)-5-nitrobenzenesulfonic acid.
What is the SMILES notation for 2-(4-aminoanilino)-5-nitrobenzenesulfonic acid?
The canonical SMILES for 2-(4-aminoanilino)-5-nitrobenzenesulfonic acid is Nc1ccc(Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)O)cc1.
What is the InChIKey of 2-(4-aminoanilino)-5-nitrobenzenesulfonic acid?
The InChIKey is GSITZZUEHIPPMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O5S/c13-8-1-3-9(4-2-8)14-11-6-5-10(15(16)17)7-12(11)21(18,19)20/h1-7,14H,13H2,(H,18,19,20).
What are the key properties of 2-(4-aminoanilino)-5-nitrobenzenesulfonic acid?
2-(4-aminoanilino)-5-nitrobenzenesulfonic acid has a molecular weight of 309.30 g/mol, XLogP of 2.17, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminoanilino)-5-nitrobenzenesulfonic acid is sourced from PubChem (CID 3265240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).