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

C12H8N4O6 — CID 2857963

IUPAC3-[(3,5-dinitro-4-pyridinyl)amino]benzoic acid
SMILESO=C(O)c1cccc(Nc2c([N+](=O)[O-])cncc2[N+](=O)[O-])c1
InChIInChI=1S/C12H8N4O6/c17-12(18)7-2-1-3-8(4-7)14-11-9(15(19)20)5-13-6-10(11)16(21)22/h1-6H,(H,13,14)(H,17,18)
InChIKeyMNYXWPCMJZZEGG-UHFFFAOYSA-N
MW304.22 g/mol
LogP2.34
Rot. Bonds5

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

3-[(3,5-dinitro-4-pyridinyl)amino]benzoic acid (PubChem CID 2857963) has the molecular formula C12H8N4O6 and a molecular weight of 304.22 g/mol. Its IUPAC name is 3-[(3,5-dinitro-4-pyridinyl)amino]benzoic acid.

Molecular Properties

Compound Name3-[(3,5-dinitro-4-pyridinyl)amino]benzoic acid
PubChem CID2857963
Molecular FormulaC12H8N4O6
Molecular Weight304.22 g/mol
Exact Mass304.04
IUPAC Name3-[(3,5-dinitro-4-pyridinyl)amino]benzoic acid
SMILESO=C(O)c1cccc(Nc2c([N+](=O)[O-])cncc2[N+](=O)[O-])c1
InChIInChI=1S/C12H8N4O6/c17-12(18)7-2-1-3-8(4-7)14-11-9(15(19)20)5-13-6-10(11)16(21)22/h1-6H,(H,13,14)(H,17,18)
InChIKeyMNYXWPCMJZZEGG-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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Related Compounds

3-[(5-nitropyrimidin-2-yl)amino]benzoic acid
CID 61147349
3-(4-iodo-2-nitroanilino)benzoic acid
CID 66064658
3-[(5-nitro-2-pyridinyl)amino]benzoic acid
CID 2858481
3-[(5-nitro-4-thiocyanatopyrimidin-2-yl)amino]benzoic acid
CID 21080657
1-N,3-N-bis(2,6-dinitrophenyl)benzene-1,3-diamine
CID 102533464
3-(5-fluoro-4-iodo-2-nitroanilino)benzoic acid
CID 66088297
3-(3-fluoro-2-nitroanilino)benzoic acid
CID 60783255
3-(2,3,4,5,6-pentafluoroanilino)benzoic acid
CID 43238245
3-(2,6-dichloroanilino)benzoic acid
CID 56930861
3-[4-[(4-morpholin-4-ylsulfonylphenyl)carbamoyl]-2,6-dinitroanilino]benzoic acid
CID 23851516
4-anilino-3-nitrobenzoic acid
CID 3824366
3-[(3-methyl-5-nitroimidazol-4-yl)amino]benzoic acid
CID 15384548

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dinitro-4-pyridinyl)amino]benzoic acid?
The IUPAC name of 3-[(3,5-dinitro-4-pyridinyl)amino]benzoic acid (CID 2857963) is 3-[(3,5-dinitro-4-pyridinyl)amino]benzoic acid.
What is the SMILES notation for 3-[(3,5-dinitro-4-pyridinyl)amino]benzoic acid?
The canonical SMILES for 3-[(3,5-dinitro-4-pyridinyl)amino]benzoic acid is O=C(O)c1cccc(Nc2c([N+](=O)[O-])cncc2[N+](=O)[O-])c1.
What is the InChIKey of 3-[(3,5-dinitro-4-pyridinyl)amino]benzoic acid?
The InChIKey is MNYXWPCMJZZEGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N4O6/c17-12(18)7-2-1-3-8(4-7)14-11-9(15(19)20)5-13-6-10(11)16(21)22/h1-6H,(H,13,14)(H,17,18).
What are the key properties of 3-[(3,5-dinitro-4-pyridinyl)amino]benzoic acid?
3-[(3,5-dinitro-4-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 3-[(3,5-dinitro-4-pyridinyl)amino]benzoic acid is sourced from PubChem (CID 2857963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).