5-nitro-6-(1-pyridin-4-ylethylamino)pyridine-2-carboxylic acid

C13H12N4O4 — CID 114403632

IUPAC5-nitro-6-(1-pyridin-4-ylethylamino)pyridine-2-carboxylic acid
SMILESCC(Nc1nc(C(=O)O)ccc1[N+](=O)[O-])c1ccncc1
InChIInChI=1S/C13H12N4O4/c1-8(9-4-6-14-7-5-9)15-12-11(17(20)21)3-2-10(16-12)13(18)19/h2-8H,1H3,(H,15,16)(H,18,19)
InChIKeyVUCOJXOPJQDEGG-UHFFFAOYSA-N
MW288.26 g/mol
LogP2.26
Rot. Bonds5

About 5-nitro-6-(1-pyridin-4-ylethylamino)pyridine-2-carboxylic acid

5-nitro-6-(1-pyridin-4-ylethylamino)pyridine-2-carboxylic acid (PubChem CID 114403632) has the molecular formula C13H12N4O4 and a molecular weight of 288.26 g/mol. Its IUPAC name is 5-nitro-6-(1-pyridin-4-ylethylamino)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-nitro-6-(1-pyridin-4-ylethylamino)pyridine-2-carboxylic acid
PubChem CID114403632
Molecular FormulaC13H12N4O4
Molecular Weight288.26 g/mol
Exact Mass288.09
IUPAC Name5-nitro-6-(1-pyridin-4-ylethylamino)pyridine-2-carboxylic acid
SMILESCC(Nc1nc(C(=O)O)ccc1[N+](=O)[O-])c1ccncc1
InChIInChI=1S/C13H12N4O4/c1-8(9-4-6-14-7-5-9)15-12-11(17(20)21)3-2-10(16-12)13(18)19/h2-8H,1H3,(H,15,16)(H,18,19)
InChIKeyVUCOJXOPJQDEGG-UHFFFAOYSA-N
XLogP2.26
TPSA118.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.26
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

6-methoxy-3-nitro-N-(1-pyridin-4-ylethyl)pyridin-2-amine
CID 115321436
6-(5-methylhexan-2-ylamino)-5-nitropyridine-2-carboxylic acid
CID 114404154
6-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-5-nitropyridine-2-carboxylic acid
CID 106345803
6-[(1-hydroxy-3-methylbutan-2-yl)amino]-5-nitropyridine-2-carboxylic acid
CID 114404286
6-(ethylamino)-5-nitropyridine-2-carboxylic acid
CID 114403392
5-nitro-6-[1-(oxolan-2-yl)ethylamino]pyridine-2-carboxylic acid
CID 114403642
5-nitro-6-[(4-propan-2-yl-1,3-thiazol-2-yl)amino]pyridine-2-carboxylic acid
CID 114403855
2-N-[1-(4-bromophenyl)ethyl]-3-nitropyridine-2,6-diamine
CID 80802122
2,4-difluoro-5-nitro-N-(1-pyridin-4-ylethyl)aniline
CID 43725169
6-(2-chloro-6-methylanilino)-5-nitropyridine-2-carboxylic acid
CID 114404275
5-nitro-6-(octylamino)pyridine-2-carboxylic acid
CID 114404374
6-(4-ethylanilino)-5-nitropyridine-2-carboxylic acid
CID 114403497

Frequently Asked Questions

What is the IUPAC name of 5-nitro-6-(1-pyridin-4-ylethylamino)pyridine-2-carboxylic acid?
The IUPAC name of 5-nitro-6-(1-pyridin-4-ylethylamino)pyridine-2-carboxylic acid (CID 114403632) is 5-nitro-6-(1-pyridin-4-ylethylamino)pyridine-2-carboxylic acid.
What is the SMILES notation for 5-nitro-6-(1-pyridin-4-ylethylamino)pyridine-2-carboxylic acid?
The canonical SMILES for 5-nitro-6-(1-pyridin-4-ylethylamino)pyridine-2-carboxylic acid is CC(Nc1nc(C(=O)O)ccc1[N+](=O)[O-])c1ccncc1.
What is the InChIKey of 5-nitro-6-(1-pyridin-4-ylethylamino)pyridine-2-carboxylic acid?
The InChIKey is VUCOJXOPJQDEGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O4/c1-8(9-4-6-14-7-5-9)15-12-11(17(20)21)3-2-10(16-12)13(18)19/h2-8H,1H3,(H,15,16)(H,18,19).
What are the key properties of 5-nitro-6-(1-pyridin-4-ylethylamino)pyridine-2-carboxylic acid?
5-nitro-6-(1-pyridin-4-ylethylamino)pyridine-2-carboxylic acid has a molecular weight of 288.26 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-6-(1-pyridin-4-ylethylamino)pyridine-2-carboxylic acid is sourced from PubChem (CID 114403632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).