6-(4-ethylanilino)-5-nitropyridine-2-carboxylic acid

C14H13N3O4 — CID 114403497

IUPAC6-(4-ethylanilino)-5-nitropyridine-2-carboxylic acid
SMILESCCc1ccc(Nc2nc(C(=O)O)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H13N3O4/c1-2-9-3-5-10(6-4-9)15-13-12(17(20)21)8-7-11(16-13)14(18)19/h3-8H,2H2,1H3,(H,15,16)(H,18,19)
InChIKeyXLYZDILYOHSIBC-UHFFFAOYSA-N
MW287.28 g/mol
LogP2.99
Rot. Bonds5

About 6-(4-ethylanilino)-5-nitropyridine-2-carboxylic acid

6-(4-ethylanilino)-5-nitropyridine-2-carboxylic acid (PubChem CID 114403497) has the molecular formula C14H13N3O4 and a molecular weight of 287.28 g/mol. Its IUPAC name is 6-(4-ethylanilino)-5-nitropyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-(4-ethylanilino)-5-nitropyridine-2-carboxylic acid
PubChem CID114403497
Molecular FormulaC14H13N3O4
Molecular Weight287.28 g/mol
Exact Mass287.09
IUPAC Name6-(4-ethylanilino)-5-nitropyridine-2-carboxylic acid
SMILESCCc1ccc(Nc2nc(C(=O)O)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H13N3O4/c1-2-9-3-5-10(6-4-9)15-13-12(17(20)21)8-7-11(16-13)14(18)19/h3-8H,2H2,1H3,(H,15,16)(H,18,19)
InChIKeyXLYZDILYOHSIBC-UHFFFAOYSA-N
XLogP2.99
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 52.99
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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Related Compounds

6-(ethylamino)-5-nitropyridine-2-carboxylic acid
CID 114403392
6-(4-chloro-3-fluoroanilino)-5-nitropyridine-2-carboxylic acid
CID 114403831
6-[(4-fluorophenyl)methylamino]-5-nitropyridine-2-carboxylic acid
CID 114403481
5-nitro-6-(octylamino)pyridine-2-carboxylic acid
CID 114404374
6-(2-iodoanilino)-5-nitropyridine-2-carboxylic acid
CID 114403569
4-[(6-chloro-3-nitro-2-pyridinyl)amino]benzoic acid
CID 70689067
4-[(6-methoxy-3-nitro-2-pyridinyl)amino]benzoic acid
CID 115321182
6-(5-methylhexan-2-ylamino)-5-nitropyridine-2-carboxylic acid
CID 114404154
6-[(1-hydroxy-3-methylbutan-2-yl)amino]-5-nitropyridine-2-carboxylic acid
CID 114404286
6-(2-chloro-6-methylanilino)-5-nitropyridine-2-carboxylic acid
CID 114404275
methyl 6-[(1-ethylpyrazol-4-yl)amino]-5-nitropyridine-2-carboxylate
CID 114403655
6-(2,3-dichloroanilino)-5-nitropyridine-2-carboxylic acid
CID 114403546

Frequently Asked Questions

What is the IUPAC name of 6-(4-ethylanilino)-5-nitropyridine-2-carboxylic acid?
The IUPAC name of 6-(4-ethylanilino)-5-nitropyridine-2-carboxylic acid (CID 114403497) is 6-(4-ethylanilino)-5-nitropyridine-2-carboxylic acid.
What is the SMILES notation for 6-(4-ethylanilino)-5-nitropyridine-2-carboxylic acid?
The canonical SMILES for 6-(4-ethylanilino)-5-nitropyridine-2-carboxylic acid is CCc1ccc(Nc2nc(C(=O)O)ccc2[N+](=O)[O-])cc1.
What is the InChIKey of 6-(4-ethylanilino)-5-nitropyridine-2-carboxylic acid?
The InChIKey is XLYZDILYOHSIBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4/c1-2-9-3-5-10(6-4-9)15-13-12(17(20)21)8-7-11(16-13)14(18)19/h3-8H,2H2,1H3,(H,15,16)(H,18,19).
What are the key properties of 6-(4-ethylanilino)-5-nitropyridine-2-carboxylic acid?
6-(4-ethylanilino)-5-nitropyridine-2-carboxylic acid has a molecular weight of 287.28 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-ethylanilino)-5-nitropyridine-2-carboxylic acid is sourced from PubChem (CID 114403497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).