N'-hydroxy-2-[methyl(2-methylbutyl)amino]-5-nitropyridine-3-carboximidamide

C12H19N5O3 — CID 76935187

IUPACN'-hydroxy-2-[methyl(2-methylbutyl)amino]-5-nitropyridine-3-carboximidamide
SMILESCCC(C)CN(C)c1ncc([N+](=O)[O-])cc1C(N)=NO
InChIInChI=1S/C12H19N5O3/c1-4-8(2)7-16(3)12-10(11(13)15-18)5-9(6-14-12)17(19)20/h5-6,8,18H,4,7H2,1-3H3,(H2,13,15)
InChIKeyJPYGGMFVAGYQPO-UHFFFAOYSA-N
MW281.32 g/mol
LogP1.57
Rot. Bonds6

About N'-hydroxy-2-[methyl(2-methylbutyl)amino]-5-nitropyridine-3-carboximidamide

N'-hydroxy-2-[methyl(2-methylbutyl)amino]-5-nitropyridine-3-carboximidamide (PubChem CID 76935187) has the molecular formula C12H19N5O3 and a molecular weight of 281.32 g/mol. Its IUPAC name is N'-hydroxy-2-[methyl(2-methylbutyl)amino]-5-nitropyridine-3-carboximidamide.

Molecular Properties

Compound NameN'-hydroxy-2-[methyl(2-methylbutyl)amino]-5-nitropyridine-3-carboximidamide
PubChem CID76935187
Molecular FormulaC12H19N5O3
Molecular Weight281.32 g/mol
Exact Mass281.15
IUPAC NameN'-hydroxy-2-[methyl(2-methylbutyl)amino]-5-nitropyridine-3-carboximidamide
SMILESCCC(C)CN(C)c1ncc([N+](=O)[O-])cc1C(N)=NO
InChIInChI=1S/C12H19N5O3/c1-4-8(2)7-16(3)12-10(11(13)15-18)5-9(6-14-12)17(19)20/h5-6,8,18H,4,7H2,1-3H3,(H2,13,15)
InChIKeyJPYGGMFVAGYQPO-UHFFFAOYSA-N
XLogP1.57
TPSA117.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
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-2-[2-hydroxypropyl(methyl)amino]-5-nitropyridine-3-carboximidamide
CID 55060974
N'-hydroxy-2-[methyl(pentyl)amino]-5-nitropyridine-3-carboximidamide
CID 76935186
N'-hydroxy-2-[2-methylpropyl(propan-2-yl)amino]-5-nitropyridine-3-carboximidamide
CID 62099214
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
N'-hydroxy-2-[3-hydroxypropyl(propan-2-yl)amino]-5-nitropyridine-3-carboximidamide
CID 76935259
2-butan-2-ylsulfanyl-N'-hydroxy-5-nitropyridine-3-carboximidamide
CID 76935115
2-[cyclobutylmethyl(ethyl)amino]-N'-hydroxy-5-nitropyridine-3-carboximidamide
CID 107398959
N'-hydroxy-4-[methyl(2-methylbutyl)amino]-3-nitrobenzenecarboximidamide
CID 76935374
2-[cyclopropyl(2-methoxyethyl)amino]-N'-hydroxy-5-nitropyridine-3-carboximidamide
CID 76935257
2-[ethyl(methyl)amino]-N'-hydroxy-5-nitrobenzenecarboximidamide
CID 55037200
N'-hydroxy-2-(2-methylpropylsulfanyl)-5-nitrobenzenecarboximidamide
CID 76935104

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-[methyl(2-methylbutyl)amino]-5-nitropyridine-3-carboximidamide?
The IUPAC name of N'-hydroxy-2-[methyl(2-methylbutyl)amino]-5-nitropyridine-3-carboximidamide (CID 76935187) is N'-hydroxy-2-[methyl(2-methylbutyl)amino]-5-nitropyridine-3-carboximidamide.
What is the SMILES notation for N'-hydroxy-2-[methyl(2-methylbutyl)amino]-5-nitropyridine-3-carboximidamide?
The canonical SMILES for N'-hydroxy-2-[methyl(2-methylbutyl)amino]-5-nitropyridine-3-carboximidamide is CCC(C)CN(C)c1ncc([N+](=O)[O-])cc1C(N)=NO.
What is the InChIKey of N'-hydroxy-2-[methyl(2-methylbutyl)amino]-5-nitropyridine-3-carboximidamide?
The InChIKey is JPYGGMFVAGYQPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O3/c1-4-8(2)7-16(3)12-10(11(13)15-18)5-9(6-14-12)17(19)20/h5-6,8,18H,4,7H2,1-3H3,(H2,13,15).
What are the key properties of N'-hydroxy-2-[methyl(2-methylbutyl)amino]-5-nitropyridine-3-carboximidamide?
N'-hydroxy-2-[methyl(2-methylbutyl)amino]-5-nitropyridine-3-carboximidamide has a molecular weight of 281.32 g/mol, XLogP of 1.57, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-[methyl(2-methylbutyl)amino]-5-nitropyridine-3-carboximidamide is sourced from PubChem (CID 76935187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).