4-[(3,5-dinitro-2-pyridinyl)amino]benzoic acid

C12H8N4O6 — CID 3095676

IUPAC4-[(3,5-dinitro-2-pyridinyl)amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2ncc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C12H8N4O6/c17-12(18)7-1-3-8(4-2-7)14-11-10(16(21)22)5-9(6-13-11)15(19)20/h1-6H,(H,13,14)(H,17,18)
InChIKeyKEAKQYXYTBRBBT-UHFFFAOYSA-N
MW304.22 g/mol
LogP2.34
Rot. Bonds5

About 4-[(3,5-dinitro-2-pyridinyl)amino]benzoic acid

4-[(3,5-dinitro-2-pyridinyl)amino]benzoic acid (PubChem CID 3095676) has the molecular formula C12H8N4O6 and a molecular weight of 304.22 g/mol. Its IUPAC name is 4-[(3,5-dinitro-2-pyridinyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(3,5-dinitro-2-pyridinyl)amino]benzoic acid
PubChem CID3095676
Molecular FormulaC12H8N4O6
Molecular Weight304.22 g/mol
Exact Mass304.04
IUPAC Name4-[(3,5-dinitro-2-pyridinyl)amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2ncc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C12H8N4O6/c17-12(18)7-1-3-8(4-2-7)14-11-10(16(21)22)5-9(6-13-11)15(19)20/h1-6H,(H,13,14)(H,17,18)
InChIKeyKEAKQYXYTBRBBT-UHFFFAOYSA-N
XLogP2.34
TPSA148.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.22
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dinitro-2-pyridinyl)amino]benzoic acid?
The IUPAC name of 4-[(3,5-dinitro-2-pyridinyl)amino]benzoic acid (CID 3095676) is 4-[(3,5-dinitro-2-pyridinyl)amino]benzoic acid.
What is the SMILES notation for 4-[(3,5-dinitro-2-pyridinyl)amino]benzoic acid?
The canonical SMILES for 4-[(3,5-dinitro-2-pyridinyl)amino]benzoic acid is O=C(O)c1ccc(Nc2ncc([N+](=O)[O-])cc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-[(3,5-dinitro-2-pyridinyl)amino]benzoic acid?
The InChIKey is KEAKQYXYTBRBBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N4O6/c17-12(18)7-1-3-8(4-2-7)14-11-10(16(21)22)5-9(6-13-11)15(19)20/h1-6H,(H,13,14)(H,17,18).
What are the key properties of 4-[(3,5-dinitro-2-pyridinyl)amino]benzoic acid?
4-[(3,5-dinitro-2-pyridinyl)amino]benzoic acid has a molecular weight of 304.22 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dinitro-2-pyridinyl)amino]benzoic acid is sourced from PubChem (CID 3095676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).