5-nitro-2-(pyridin-3-ylmethylamino)benzoic acid

C13H11N3O4 — CID 564342

IUPAC5-nitro-2-(pyridin-3-ylmethylamino)benzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])ccc1NCc1cccnc1
InChIInChI=1S/C13H11N3O4/c17-13(18)11-6-10(16(19)20)3-4-12(11)15-8-9-2-1-5-14-7-9/h1-7,15H,8H2,(H,17,18)
InChIKeyUNRHHSLXQOXJTL-UHFFFAOYSA-N
MW273.25 g/mol
LogP2.30
Rot. Bonds5

About 5-nitro-2-(pyridin-3-ylmethylamino)benzoic acid

5-nitro-2-(pyridin-3-ylmethylamino)benzoic acid (PubChem CID 564342) has the molecular formula C13H11N3O4 and a molecular weight of 273.25 g/mol. Its IUPAC name is 5-nitro-2-(pyridin-3-ylmethylamino)benzoic acid.

Molecular Properties

Compound Name5-nitro-2-(pyridin-3-ylmethylamino)benzoic acid
PubChem CID564342
Molecular FormulaC13H11N3O4
Molecular Weight273.25 g/mol
Exact Mass273.07
IUPAC Name5-nitro-2-(pyridin-3-ylmethylamino)benzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])ccc1NCc1cccnc1
InChIInChI=1S/C13H11N3O4/c17-13(18)11-6-10(16(19)20)3-4-12(11)15-8-9-2-1-5-14-7-9/h1-7,15H,8H2,(H,17,18)
InChIKeyUNRHHSLXQOXJTL-UHFFFAOYSA-N
XLogP2.30
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 5-nitro-2-(pyridin-3-ylmethylamino)benzoic acid?
The IUPAC name of 5-nitro-2-(pyridin-3-ylmethylamino)benzoic acid (CID 564342) is 5-nitro-2-(pyridin-3-ylmethylamino)benzoic acid.
What is the SMILES notation for 5-nitro-2-(pyridin-3-ylmethylamino)benzoic acid?
The canonical SMILES for 5-nitro-2-(pyridin-3-ylmethylamino)benzoic acid is O=C(O)c1cc([N+](=O)[O-])ccc1NCc1cccnc1.
What is the InChIKey of 5-nitro-2-(pyridin-3-ylmethylamino)benzoic acid?
The InChIKey is UNRHHSLXQOXJTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O4/c17-13(18)11-6-10(16(19)20)3-4-12(11)15-8-9-2-1-5-14-7-9/h1-7,15H,8H2,(H,17,18).
What are the key properties of 5-nitro-2-(pyridin-3-ylmethylamino)benzoic acid?
5-nitro-2-(pyridin-3-ylmethylamino)benzoic acid has a molecular weight of 273.25 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-(pyridin-3-ylmethylamino)benzoic acid is sourced from PubChem (CID 564342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).