2-(3,3-dimethylbutoxy)-N'-hydroxy-5-nitropyridine-3-carboximidamide

C12H18N4O4 — CID 77135490

IUPAC2-(3,3-dimethylbutoxy)-N'-hydroxy-5-nitropyridine-3-carboximidamide
SMILESCC(C)(C)CCOc1ncc([N+](=O)[O-])cc1C(N)=NO
InChIInChI=1S/C12H18N4O4/c1-12(2,3)4-5-20-11-9(10(13)15-17)6-8(7-14-11)16(18)19/h6-7,17H,4-5H2,1-3H3,(H2,13,15)
InChIKeyOFWDBQXKLLGWLH-UHFFFAOYSA-N
MW282.30 g/mol
LogP1.90
Rot. Bonds5

About 2-(3,3-dimethylbutoxy)-N'-hydroxy-5-nitropyridine-3-carboximidamide

2-(3,3-dimethylbutoxy)-N'-hydroxy-5-nitropyridine-3-carboximidamide (PubChem CID 77135490) has the molecular formula C12H18N4O4 and a molecular weight of 282.30 g/mol. Its IUPAC name is 2-(3,3-dimethylbutoxy)-N'-hydroxy-5-nitropyridine-3-carboximidamide.

Molecular Properties

Compound Name2-(3,3-dimethylbutoxy)-N'-hydroxy-5-nitropyridine-3-carboximidamide
PubChem CID77135490
Molecular FormulaC12H18N4O4
Molecular Weight282.30 g/mol
Exact Mass282.13
IUPAC Name2-(3,3-dimethylbutoxy)-N'-hydroxy-5-nitropyridine-3-carboximidamide
SMILESCC(C)(C)CCOc1ncc([N+](=O)[O-])cc1C(N)=NO
InChIInChI=1S/C12H18N4O4/c1-12(2,3)4-5-20-11-9(10(13)15-17)6-8(7-14-11)16(18)19/h6-7,17H,4-5H2,1-3H3,(H2,13,15)
InChIKeyOFWDBQXKLLGWLH-UHFFFAOYSA-N
XLogP1.90
TPSA123.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 51.90
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-2-(2-hydroxyethoxy)-5-nitropyridine-3-carboximidamide
CID 55037210
2-butan-2-ylsulfanyl-N'-hydroxy-5-nitropyridine-3-carboximidamide
CID 76935115
ethyl 5-nitro-2-propoxypyridine-3-carboxylate
CID 54001736
N'-hydroxy-2-[3-hydroxypropyl(propan-2-yl)amino]-5-nitropyridine-3-carboximidamide
CID 76935259
N'-hydroxy-2-[2-hydroxypropyl(methyl)amino]-5-nitropyridine-3-carboximidamide
CID 55060974
2-[cyclopropyl(2-methoxyethyl)amino]-N'-hydroxy-5-nitropyridine-3-carboximidamide
CID 76935257
2-(4-ethylpiperidin-1-yl)-N'-hydroxy-5-nitropyridine-3-carboximidamide
CID 76935223
N'-hydroxy-5-nitro-2-pyrazol-1-ylpyridine-3-carboximidamide
CID 76935233
N'-hydroxy-2-[2-methylpropyl(propan-2-yl)amino]-5-nitropyridine-3-carboximidamide
CID 62099214
N'-hydroxy-2-(4-methylpiperidin-1-yl)-5-nitropyridine-3-carboximidamide
CID 76934954
2-[3-(dimethylamino)propyl-methylamino]-N'-hydroxy-5-nitropyridine-3-carboximidamide
CID 77017344
N'-hydroxy-2-[methyl(2-methylsulfanylethyl)amino]-5-nitropyridine-3-carboximidamide
CID 103954983

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethylbutoxy)-N'-hydroxy-5-nitropyridine-3-carboximidamide?
The IUPAC name of 2-(3,3-dimethylbutoxy)-N'-hydroxy-5-nitropyridine-3-carboximidamide (CID 77135490) is 2-(3,3-dimethylbutoxy)-N'-hydroxy-5-nitropyridine-3-carboximidamide.
What is the SMILES notation for 2-(3,3-dimethylbutoxy)-N'-hydroxy-5-nitropyridine-3-carboximidamide?
The canonical SMILES for 2-(3,3-dimethylbutoxy)-N'-hydroxy-5-nitropyridine-3-carboximidamide is CC(C)(C)CCOc1ncc([N+](=O)[O-])cc1C(N)=NO.
What is the InChIKey of 2-(3,3-dimethylbutoxy)-N'-hydroxy-5-nitropyridine-3-carboximidamide?
The InChIKey is OFWDBQXKLLGWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O4/c1-12(2,3)4-5-20-11-9(10(13)15-17)6-8(7-14-11)16(18)19/h6-7,17H,4-5H2,1-3H3,(H2,13,15).
What are the key properties of 2-(3,3-dimethylbutoxy)-N'-hydroxy-5-nitropyridine-3-carboximidamide?
2-(3,3-dimethylbutoxy)-N'-hydroxy-5-nitropyridine-3-carboximidamide has a molecular weight of 282.30 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethylbutoxy)-N'-hydroxy-5-nitropyridine-3-carboximidamide is sourced from PubChem (CID 77135490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).