6-(tert-butylamino)-5-nitropyridine-3-carboxylic acid

C10H13N3O4 — CID 80502721

IUPAC6-(tert-butylamino)-5-nitropyridine-3-carboxylic acid
SMILESCC(C)(C)Nc1ncc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C10H13N3O4/c1-10(2,3)12-8-7(13(16)17)4-6(5-11-8)9(14)15/h4-5H,1-3H3,(H,11,12)(H,14,15)
InChIKeyDPJQXMMQDVKCGJ-UHFFFAOYSA-N
MW239.23 g/mol
LogP1.90
Rot. Bonds3

About 6-(tert-butylamino)-5-nitropyridine-3-carboxylic acid

6-(tert-butylamino)-5-nitropyridine-3-carboxylic acid (PubChem CID 80502721) has the molecular formula C10H13N3O4 and a molecular weight of 239.23 g/mol. Its IUPAC name is 6-(tert-butylamino)-5-nitropyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-(tert-butylamino)-5-nitropyridine-3-carboxylic acid
PubChem CID80502721
Molecular FormulaC10H13N3O4
Molecular Weight239.23 g/mol
Exact Mass239.09
IUPAC Name6-(tert-butylamino)-5-nitropyridine-3-carboxylic acid
SMILESCC(C)(C)Nc1ncc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C10H13N3O4/c1-10(2,3)12-8-7(13(16)17)4-6(5-11-8)9(14)15/h4-5H,1-3H3,(H,11,12)(H,14,15)
InChIKeyDPJQXMMQDVKCGJ-UHFFFAOYSA-N
XLogP1.90
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 51.90
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

5-nitro-6-(2,4,4-trimethylpentan-2-ylamino)pyridine-3-carboxylic acid
CID 81446793
6-hydrazinyl-5-nitropyridine-3-carboxylic acid
CID 82862825
6-(2-aminoethylamino)-5-nitropyridine-3-carboxylic acid
CID 81437835
6-(4-hydroxypentylamino)-5-nitropyridine-3-carboxylic acid
CID 106136487
6-[(4-methylphenyl)methylamino]-5-nitropyridine-3-carboxylic acid
CID 81442087
6-[(2-ethoxy-2-methylpropyl)amino]-5-nitropyridine-3-carboxylic acid
CID 114942695
6-(cyclooctylamino)-5-nitropyridine-3-carboxylic acid
CID 81441566
6-[(5-amino-5-oxopentyl)amino]-5-nitropyridine-3-carboxylic acid
CID 106237764
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
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-(tert-butylamino)-5-nitropyridine-3-carboxylic acid?
The IUPAC name of 6-(tert-butylamino)-5-nitropyridine-3-carboxylic acid (CID 80502721) is 6-(tert-butylamino)-5-nitropyridine-3-carboxylic acid.
What is the SMILES notation for 6-(tert-butylamino)-5-nitropyridine-3-carboxylic acid?
The canonical SMILES for 6-(tert-butylamino)-5-nitropyridine-3-carboxylic acid is CC(C)(C)Nc1ncc(C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 6-(tert-butylamino)-5-nitropyridine-3-carboxylic acid?
The InChIKey is DPJQXMMQDVKCGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O4/c1-10(2,3)12-8-7(13(16)17)4-6(5-11-8)9(14)15/h4-5H,1-3H3,(H,11,12)(H,14,15).
What are the key properties of 6-(tert-butylamino)-5-nitropyridine-3-carboxylic acid?
6-(tert-butylamino)-5-nitropyridine-3-carboxylic acid has a molecular weight of 239.23 g/mol, XLogP of 1.90, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(tert-butylamino)-5-nitropyridine-3-carboxylic acid is sourced from PubChem (CID 80502721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).