methyl 6-[(4-amino-4-oxobutan-2-yl)amino]-5-nitropyridine-2-carboxylate

C11H14N4O5 — CID 114404683

IUPACmethyl 6-[(4-amino-4-oxobutan-2-yl)amino]-5-nitropyridine-2-carboxylate
SMILESCOC(=O)c1ccc([N+](=O)[O-])c(NC(C)CC(N)=O)n1
InChIInChI=1S/C11H14N4O5/c1-6(5-9(12)16)13-10-8(15(18)19)4-3-7(14-10)11(17)20-2/h3-4,6H,5H2,1-2H3,(H2,12,16)(H,13,14)
InChIKeyCJUQNXHKYTVHAA-UHFFFAOYSA-N
MW282.26 g/mol
LogP0.45
Rot. Bonds6

About methyl 6-[(4-amino-4-oxobutan-2-yl)amino]-5-nitropyridine-2-carboxylate

methyl 6-[(4-amino-4-oxobutan-2-yl)amino]-5-nitropyridine-2-carboxylate (PubChem CID 114404683) has the molecular formula C11H14N4O5 and a molecular weight of 282.26 g/mol. Its IUPAC name is methyl 6-[(4-amino-4-oxobutan-2-yl)amino]-5-nitropyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(4-amino-4-oxobutan-2-yl)amino]-5-nitropyridine-2-carboxylate
PubChem CID114404683
Molecular FormulaC11H14N4O5
Molecular Weight282.26 g/mol
Exact Mass282.10
IUPAC Namemethyl 6-[(4-amino-4-oxobutan-2-yl)amino]-5-nitropyridine-2-carboxylate
SMILESCOC(=O)c1ccc([N+](=O)[O-])c(NC(C)CC(N)=O)n1
InChIInChI=1S/C11H14N4O5/c1-6(5-9(12)16)13-10-8(15(18)19)4-3-7(14-10)11(17)20-2/h3-4,6H,5H2,1-2H3,(H2,12,16)(H,13,14)
InChIKeyCJUQNXHKYTVHAA-UHFFFAOYSA-N
XLogP0.45
TPSA137.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

methyl 6-(1-methylsulfonylpropan-2-ylamino)-5-nitropyridine-2-carboxylate
CID 114404218
methyl 6-[1-(dimethylamino)propan-2-ylamino]-5-nitropyridine-2-carboxylate
CID 114404408
methyl 6-(4-methoxybutan-2-ylamino)-5-nitropyridine-2-carboxylate
CID 114404216
methyl 5-nitro-6-(pent-4-yn-2-ylamino)pyridine-2-carboxylate
CID 114404599
methyl 6-(1-ethoxypropan-2-ylamino)-5-nitropyridine-2-carboxylate
CID 114403954
methyl 6-[(1-hydroxy-3-methylbutan-2-yl)amino]-5-nitropyridine-2-carboxylate
CID 114404287
methyl 6-(3-methylbutylamino)-5-nitropyridine-2-carboxylate
CID 114403439
3-[(3-nitro-2-pyridinyl)amino]butanamide
CID 115647564
6-(5-methylhexan-2-ylamino)-5-nitropyridine-2-carboxylic acid
CID 114404154
methyl 5-nitro-6-(2-sulfamoylethylamino)pyridine-2-carboxylate
CID 114403662
3-(3-methoxy-4-nitroanilino)butanamide
CID 115684995
methyl 2-[(6-amino-3-nitro-2-pyridinyl)amino]propanoate
CID 70979729

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(4-amino-4-oxobutan-2-yl)amino]-5-nitropyridine-2-carboxylate?
The IUPAC name of methyl 6-[(4-amino-4-oxobutan-2-yl)amino]-5-nitropyridine-2-carboxylate (CID 114404683) is methyl 6-[(4-amino-4-oxobutan-2-yl)amino]-5-nitropyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[(4-amino-4-oxobutan-2-yl)amino]-5-nitropyridine-2-carboxylate?
The canonical SMILES for methyl 6-[(4-amino-4-oxobutan-2-yl)amino]-5-nitropyridine-2-carboxylate is COC(=O)c1ccc([N+](=O)[O-])c(NC(C)CC(N)=O)n1.
What is the InChIKey of methyl 6-[(4-amino-4-oxobutan-2-yl)amino]-5-nitropyridine-2-carboxylate?
The InChIKey is CJUQNXHKYTVHAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O5/c1-6(5-9(12)16)13-10-8(15(18)19)4-3-7(14-10)11(17)20-2/h3-4,6H,5H2,1-2H3,(H2,12,16)(H,13,14).
What are the key properties of methyl 6-[(4-amino-4-oxobutan-2-yl)amino]-5-nitropyridine-2-carboxylate?
methyl 6-[(4-amino-4-oxobutan-2-yl)amino]-5-nitropyridine-2-carboxylate has a molecular weight of 282.26 g/mol, XLogP of 0.45, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(4-amino-4-oxobutan-2-yl)amino]-5-nitropyridine-2-carboxylate is sourced from PubChem (CID 114404683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).