6-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-5-nitropyridine-2-carboxylic acid

C11H14N4O5 — CID 106345803

IUPAC6-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-5-nitropyridine-2-carboxylic acid
SMILESCC(C)C(Nc1nc(C(=O)O)ccc1[N+](=O)[O-])C(N)=O
InChIInChI=1S/C11H14N4O5/c1-5(2)8(9(12)16)14-10-7(15(19)20)4-3-6(13-10)11(17)18/h3-5,8H,1-2H3,(H2,12,16)(H,13,14)(H,17,18)
InChIKeyRZFZNKHKFRKFNR-UHFFFAOYSA-N
MW282.26 g/mol
LogP0.61
Rot. Bonds6

About 6-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-5-nitropyridine-2-carboxylic acid

6-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-5-nitropyridine-2-carboxylic acid (PubChem CID 106345803) has the molecular formula C11H14N4O5 and a molecular weight of 282.26 g/mol. Its IUPAC name is 6-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-5-nitropyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-5-nitropyridine-2-carboxylic acid
PubChem CID106345803
Molecular FormulaC11H14N4O5
Molecular Weight282.26 g/mol
Exact Mass282.10
IUPAC Name6-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-5-nitropyridine-2-carboxylic acid
SMILESCC(C)C(Nc1nc(C(=O)O)ccc1[N+](=O)[O-])C(N)=O
InChIInChI=1S/C11H14N4O5/c1-5(2)8(9(12)16)14-10-7(15(19)20)4-3-6(13-10)11(17)18/h3-5,8H,1-2H3,(H2,12,16)(H,13,14)(H,17,18)
InChIKeyRZFZNKHKFRKFNR-UHFFFAOYSA-N
XLogP0.61
TPSA148.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 50.61
H-Bond Donors ≤ 53
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

3-methyl-2-[[6-(methylamino)-3-nitro-2-pyridinyl]amino]butanamide
CID 106347453
6-[(1-hydroxy-3-methylbutan-2-yl)amino]-5-nitropyridine-2-carboxylic acid
CID 114404286
2-[[6-(ethylamino)-3-nitro-2-pyridinyl]amino]-3-methylbutanamide
CID 106347523
6-(5-methylhexan-2-ylamino)-5-nitropyridine-2-carboxylic acid
CID 114404154
5-nitro-6-(1-pyridin-4-ylethylamino)pyridine-2-carboxylic acid
CID 114403632
2-[(6-amino-5-nitro-2-pyridinyl)amino]-3-methylbutanamide
CID 114176414
5-nitro-6-[1-(oxolan-2-yl)ethylamino]pyridine-2-carboxylic acid
CID 114403642
6-(ethylamino)-5-nitropyridine-2-carboxylic acid
CID 114403392
3-methyl-2-(2-nitroanilino)butanamide
CID 75429977
(2R)-3-methyl-2-(5-methyl-2-nitroanilino)butanamide
CID 97327394
3-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-4-methyl-5-nitrobenzoic acid
CID 106345786
methyl 6-[(4-amino-4-oxobutan-2-yl)amino]-5-nitropyridine-2-carboxylate
CID 114404683

Frequently Asked Questions

What is the IUPAC name of 6-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-5-nitropyridine-2-carboxylic acid?
The IUPAC name of 6-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-5-nitropyridine-2-carboxylic acid (CID 106345803) is 6-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-5-nitropyridine-2-carboxylic acid.
What is the SMILES notation for 6-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-5-nitropyridine-2-carboxylic acid?
The canonical SMILES for 6-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-5-nitropyridine-2-carboxylic acid is CC(C)C(Nc1nc(C(=O)O)ccc1[N+](=O)[O-])C(N)=O.
What is the InChIKey of 6-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-5-nitropyridine-2-carboxylic acid?
The InChIKey is RZFZNKHKFRKFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O5/c1-5(2)8(9(12)16)14-10-7(15(19)20)4-3-6(13-10)11(17)18/h3-5,8H,1-2H3,(H2,12,16)(H,13,14)(H,17,18).
What are the key properties of 6-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-5-nitropyridine-2-carboxylic acid?
6-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-5-nitropyridine-2-carboxylic acid has a molecular weight of 282.26 g/mol, XLogP of 0.61, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-5-nitropyridine-2-carboxylic acid is sourced from PubChem (CID 106345803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).