6-[2,2-dimethylpropyl(methyl)amino]-N'-hydroxy-3-nitropyridine-2-carboximidamide

C12H19N5O3 — CID 136768970

IUPAC6-[2,2-dimethylpropyl(methyl)amino]-N'-hydroxy-3-nitropyridine-2-carboximidamide
SMILESCN(CC(C)(C)C)c1ccc([N+](=O)[O-])c(/C(N)=N/O)n1
InChIInChI=1S/C12H19N5O3/c1-12(2,3)7-16(4)9-6-5-8(17(19)20)10(14-9)11(13)15-18/h5-6,18H,7H2,1-4H3,(H2,13,15)
InChIKeyXTKODAULOBTJNV-UHFFFAOYSA-N
MW281.32 g/mol
LogP1.57
Rot. Bonds4

About 6-[2,2-dimethylpropyl(methyl)amino]-N'-hydroxy-3-nitropyridine-2-carboximidamide

6-[2,2-dimethylpropyl(methyl)amino]-N'-hydroxy-3-nitropyridine-2-carboximidamide (PubChem CID 136768970) has the molecular formula C12H19N5O3 and a molecular weight of 281.32 g/mol. Its IUPAC name is 6-[2,2-dimethylpropyl(methyl)amino]-N'-hydroxy-3-nitropyridine-2-carboximidamide.

Molecular Properties

Compound Name6-[2,2-dimethylpropyl(methyl)amino]-N'-hydroxy-3-nitropyridine-2-carboximidamide
PubChem CID136768970
Molecular FormulaC12H19N5O3
Molecular Weight281.32 g/mol
Exact Mass281.15
IUPAC Name6-[2,2-dimethylpropyl(methyl)amino]-N'-hydroxy-3-nitropyridine-2-carboximidamide
SMILESCN(CC(C)(C)C)c1ccc([N+](=O)[O-])c(/C(N)=N/O)n1
InChIInChI=1S/C12H19N5O3/c1-12(2,3)7-16(4)9-6-5-8(17(19)20)10(14-9)11(13)15-18/h5-6,18H,7H2,1-4H3,(H2,13,15)
InChIKeyXTKODAULOBTJNV-UHFFFAOYSA-N
XLogP1.57
TPSA117.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-hydroxy-6-[methyl(3-methylbutyl)amino]-3-nitropyridine-2-carboximidamide
CID 136768945
N'-hydroxy-6-[2-hydroxyethyl(propan-2-yl)amino]-3-nitropyridine-2-carboximidamide
CID 136768958
6-[cyclohexyl(methyl)amino]-N'-hydroxy-3-nitropyridine-2-carboximidamide
CID 136768891
6-[cyclopropyl(ethyl)amino]-N'-hydroxy-3-nitropyridine-2-carboximidamide
CID 136768902
6-[butyl(cyclopropyl)amino]-N'-hydroxy-3-nitropyridine-2-carboximidamide
CID 136768951
1-[(6-amino-5-nitro-2-pyridinyl)-methylamino]-2-methylpropan-2-ol
CID 79815724
6-[2,2-dimethylpropyl(methyl)amino]-N'-hydroxy-5-nitropyridine-3-carboximidamide
CID 103470406
6-ethoxy-N'-hydroxy-3-nitropyridine-2-carboximidamide
CID 136890257
6-[2-[cyclopropyl(methyl)amino]ethoxy]-N'-hydroxy-3-nitropyridine-2-carboximidamide
CID 136792814
N'-hydroxy-6-(2-methoxyethylsulfanyl)-3-nitropyridine-2-carboximidamide
CID 136967804
6-[3-(dimethylamino)pyrrolidin-1-yl]-N'-hydroxy-3-nitropyridine-2-carboximidamide
CID 136768980
6-(4-ethylpiperazin-1-yl)-N'-hydroxy-3-nitropyridine-2-carboximidamide
CID 136768896

Frequently Asked Questions

What is the IUPAC name of 6-[2,2-dimethylpropyl(methyl)amino]-N'-hydroxy-3-nitropyridine-2-carboximidamide?
The IUPAC name of 6-[2,2-dimethylpropyl(methyl)amino]-N'-hydroxy-3-nitropyridine-2-carboximidamide (CID 136768970) is 6-[2,2-dimethylpropyl(methyl)amino]-N'-hydroxy-3-nitropyridine-2-carboximidamide.
What is the SMILES notation for 6-[2,2-dimethylpropyl(methyl)amino]-N'-hydroxy-3-nitropyridine-2-carboximidamide?
The canonical SMILES for 6-[2,2-dimethylpropyl(methyl)amino]-N'-hydroxy-3-nitropyridine-2-carboximidamide is CN(CC(C)(C)C)c1ccc([N+](=O)[O-])c(/C(N)=N/O)n1.
What is the InChIKey of 6-[2,2-dimethylpropyl(methyl)amino]-N'-hydroxy-3-nitropyridine-2-carboximidamide?
The InChIKey is XTKODAULOBTJNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O3/c1-12(2,3)7-16(4)9-6-5-8(17(19)20)10(14-9)11(13)15-18/h5-6,18H,7H2,1-4H3,(H2,13,15).
What are the key properties of 6-[2,2-dimethylpropyl(methyl)amino]-N'-hydroxy-3-nitropyridine-2-carboximidamide?
6-[2,2-dimethylpropyl(methyl)amino]-N'-hydroxy-3-nitropyridine-2-carboximidamide has a molecular weight of 281.32 g/mol, XLogP of 1.57, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2,2-dimethylpropyl(methyl)amino]-N'-hydroxy-3-nitropyridine-2-carboximidamide is sourced from PubChem (CID 136768970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).