6-[(2-ethoxy-2-methylpropyl)amino]-5-nitropyridine-3-carboxylic acid

C12H17N3O5 — CID 114942695

IUPAC6-[(2-ethoxy-2-methylpropyl)amino]-5-nitropyridine-3-carboxylic acid
SMILESCCOC(C)(C)CNc1ncc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O5/c1-4-20-12(2,3)7-14-10-9(15(18)19)5-8(6-13-10)11(16)17/h5-6H,4,7H2,1-3H3,(H,13,14)(H,16,17)
InChIKeyYSTQCIHEYJFARK-UHFFFAOYSA-N
MW283.28 g/mol
LogP1.91
Rot. Bonds7

About 6-[(2-ethoxy-2-methylpropyl)amino]-5-nitropyridine-3-carboxylic acid

6-[(2-ethoxy-2-methylpropyl)amino]-5-nitropyridine-3-carboxylic acid (PubChem CID 114942695) has the molecular formula C12H17N3O5 and a molecular weight of 283.28 g/mol. Its IUPAC name is 6-[(2-ethoxy-2-methylpropyl)amino]-5-nitropyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(2-ethoxy-2-methylpropyl)amino]-5-nitropyridine-3-carboxylic acid
PubChem CID114942695
Molecular FormulaC12H17N3O5
Molecular Weight283.28 g/mol
Exact Mass283.12
IUPAC Name6-[(2-ethoxy-2-methylpropyl)amino]-5-nitropyridine-3-carboxylic acid
SMILESCCOC(C)(C)CNc1ncc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O5/c1-4-20-12(2,3)7-14-10-9(15(18)19)5-8(6-13-10)11(16)17/h5-6H,4,7H2,1-3H3,(H,13,14)(H,16,17)
InChIKeyYSTQCIHEYJFARK-UHFFFAOYSA-N
XLogP1.91
TPSA114.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 51.91
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'}

Analyze 6-[(2-ethoxy-2-methylpropyl)amino]-5-nitropyridine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(tert-butylamino)-5-nitropyridine-3-carboxylic acid
CID 80502721
6-(2-aminoethylamino)-5-nitropyridine-3-carboxylic acid
CID 81437835
6-[2-[methyl(propan-2-yl)amino]ethylamino]-5-nitropyridine-3-carboxylic acid
CID 81438518
6-[(2-hydroxy-3-methoxypropyl)amino]-5-nitropyridine-3-carboxylic acid
CID 81438118
5-nitro-6-(2,4,4-trimethylpentan-2-ylamino)pyridine-3-carboxylic acid
CID 81446793
6-[(4-methylphenyl)methylamino]-5-nitropyridine-3-carboxylic acid
CID 81442087
6-(4-hydroxypentylamino)-5-nitropyridine-3-carboxylic acid
CID 106136487
6-(cyclohexylmethylamino)-5-nitropyridine-3-carboxylic acid
CID 81438306
6-hydrazinyl-5-nitropyridine-3-carboxylic acid
CID 82862825
6-[(5-amino-5-oxopentyl)amino]-5-nitropyridine-3-carboxylic acid
CID 106237764
6-[(2-methylphenyl)methylamino]-5-nitropyridine-3-carboxylic acid
CID 81442374
6-[(5-hydroxy-4-methylpentyl)amino]-5-nitropyridine-3-carboxylic acid
CID 106161886

Frequently Asked Questions

What is the IUPAC name of 6-[(2-ethoxy-2-methylpropyl)amino]-5-nitropyridine-3-carboxylic acid?
The IUPAC name of 6-[(2-ethoxy-2-methylpropyl)amino]-5-nitropyridine-3-carboxylic acid (CID 114942695) is 6-[(2-ethoxy-2-methylpropyl)amino]-5-nitropyridine-3-carboxylic acid.
What is the SMILES notation for 6-[(2-ethoxy-2-methylpropyl)amino]-5-nitropyridine-3-carboxylic acid?
The canonical SMILES for 6-[(2-ethoxy-2-methylpropyl)amino]-5-nitropyridine-3-carboxylic acid is CCOC(C)(C)CNc1ncc(C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 6-[(2-ethoxy-2-methylpropyl)amino]-5-nitropyridine-3-carboxylic acid?
The InChIKey is YSTQCIHEYJFARK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5/c1-4-20-12(2,3)7-14-10-9(15(18)19)5-8(6-13-10)11(16)17/h5-6H,4,7H2,1-3H3,(H,13,14)(H,16,17).
What are the key properties of 6-[(2-ethoxy-2-methylpropyl)amino]-5-nitropyridine-3-carboxylic acid?
6-[(2-ethoxy-2-methylpropyl)amino]-5-nitropyridine-3-carboxylic acid has a molecular weight of 283.28 g/mol, XLogP of 1.91, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-ethoxy-2-methylpropyl)amino]-5-nitropyridine-3-carboxylic acid is sourced from PubChem (CID 114942695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).