6-(benzylamino)-5-nitropyridine-2-carboxylic acid

C13H11N3O4 — CID 114403420

IUPAC6-(benzylamino)-5-nitropyridine-2-carboxylic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])c(NCc2ccccc2)n1
InChIInChI=1S/C13H11N3O4/c17-13(18)10-6-7-11(16(19)20)12(15-10)14-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,14,15)(H,17,18)
InChIKeyBPSLROCRNWPJBH-UHFFFAOYSA-N
MW273.25 g/mol
LogP2.30
Rot. Bonds5

About 6-(benzylamino)-5-nitropyridine-2-carboxylic acid

6-(benzylamino)-5-nitropyridine-2-carboxylic acid (PubChem CID 114403420) has the molecular formula C13H11N3O4 and a molecular weight of 273.25 g/mol. Its IUPAC name is 6-(benzylamino)-5-nitropyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-(benzylamino)-5-nitropyridine-2-carboxylic acid
PubChem CID114403420
Molecular FormulaC13H11N3O4
Molecular Weight273.25 g/mol
Exact Mass273.07
IUPAC Name6-(benzylamino)-5-nitropyridine-2-carboxylic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])c(NCc2ccccc2)n1
InChIInChI=1S/C13H11N3O4/c17-13(18)10-6-7-11(16(19)20)12(15-10)14-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,14,15)(H,17,18)
InChIKeyBPSLROCRNWPJBH-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 6-(benzylamino)-5-nitropyridine-2-carboxylic acid?
The IUPAC name of 6-(benzylamino)-5-nitropyridine-2-carboxylic acid (CID 114403420) is 6-(benzylamino)-5-nitropyridine-2-carboxylic acid.
What is the SMILES notation for 6-(benzylamino)-5-nitropyridine-2-carboxylic acid?
The canonical SMILES for 6-(benzylamino)-5-nitropyridine-2-carboxylic acid is O=C(O)c1ccc([N+](=O)[O-])c(NCc2ccccc2)n1.
What is the InChIKey of 6-(benzylamino)-5-nitropyridine-2-carboxylic acid?
The InChIKey is BPSLROCRNWPJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O4/c17-13(18)10-6-7-11(16(19)20)12(15-10)14-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,14,15)(H,17,18).
What are the key properties of 6-(benzylamino)-5-nitropyridine-2-carboxylic acid?
6-(benzylamino)-5-nitropyridine-2-carboxylic 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 6-(benzylamino)-5-nitropyridine-2-carboxylic acid is sourced from PubChem (CID 114403420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).