4-(4-aminoanilino)-3-nitrobenzenesulfonic acid

C12H11N3O5S — CID 5464135

IUPAC4-(4-aminoanilino)-3-nitrobenzenesulfonic acid
SMILESNc1ccc(Nc2ccc(S(=O)(=O)O)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C12H11N3O5S/c13-8-1-3-9(4-2-8)14-11-6-5-10(21(18,19)20)7-12(11)15(16)17/h1-7,14H,13H2,(H,18,19,20)
InChIKeyIQXPRPSTZKBYER-UHFFFAOYSA-N
MW309.30 g/mol
LogP2.17
Rot. Bonds4

About 4-(4-aminoanilino)-3-nitrobenzenesulfonic acid

4-(4-aminoanilino)-3-nitrobenzenesulfonic acid (PubChem CID 5464135) has the molecular formula C12H11N3O5S and a molecular weight of 309.30 g/mol. Its IUPAC name is 4-(4-aminoanilino)-3-nitrobenzenesulfonic acid.

Molecular Properties

Compound Name4-(4-aminoanilino)-3-nitrobenzenesulfonic acid
PubChem CID5464135
Molecular FormulaC12H11N3O5S
Molecular Weight309.30 g/mol
Exact Mass309.04
IUPAC Name4-(4-aminoanilino)-3-nitrobenzenesulfonic acid
SMILESNc1ccc(Nc2ccc(S(=O)(=O)O)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C12H11N3O5S/c13-8-1-3-9(4-2-8)14-11-6-5-10(21(18,19)20)7-12(11)15(16)17/h1-7,14H,13H2,(H,18,19,20)
InChIKeyIQXPRPSTZKBYER-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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Frequently Asked Questions

What is the IUPAC name of 4-(4-aminoanilino)-3-nitrobenzenesulfonic acid?
The IUPAC name of 4-(4-aminoanilino)-3-nitrobenzenesulfonic acid (CID 5464135) is 4-(4-aminoanilino)-3-nitrobenzenesulfonic acid.
What is the SMILES notation for 4-(4-aminoanilino)-3-nitrobenzenesulfonic acid?
The canonical SMILES for 4-(4-aminoanilino)-3-nitrobenzenesulfonic acid is Nc1ccc(Nc2ccc(S(=O)(=O)O)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-(4-aminoanilino)-3-nitrobenzenesulfonic acid?
The InChIKey is IQXPRPSTZKBYER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O5S/c13-8-1-3-9(4-2-8)14-11-6-5-10(21(18,19)20)7-12(11)15(16)17/h1-7,14H,13H2,(H,18,19,20).
What are the key properties of 4-(4-aminoanilino)-3-nitrobenzenesulfonic acid?
4-(4-aminoanilino)-3-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 4-(4-aminoanilino)-3-nitrobenzenesulfonic acid is sourced from PubChem (CID 5464135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).