N'-hydroxy-2-[2-methylpropyl(propan-2-yl)amino]-5-nitropyridine-3-carboximidamide

C13H21N5O3 — CID 62099214

IUPACN'-hydroxy-2-[2-methylpropyl(propan-2-yl)amino]-5-nitropyridine-3-carboximidamide
SMILESCC(C)CN(c1ncc([N+](=O)[O-])cc1C(N)=NO)C(C)C
InChIInChI=1S/C13H21N5O3/c1-8(2)7-17(9(3)4)13-11(12(14)16-19)5-10(6-15-13)18(20)21/h5-6,8-9,19H,7H2,1-4H3,(H2,14,16)
InChIKeyKJUNHPGCYNJBPP-UHFFFAOYSA-N
MW295.34 g/mol
LogP1.96
Rot. Bonds6

About N'-hydroxy-2-[2-methylpropyl(propan-2-yl)amino]-5-nitropyridine-3-carboximidamide

N'-hydroxy-2-[2-methylpropyl(propan-2-yl)amino]-5-nitropyridine-3-carboximidamide (PubChem CID 62099214) has the molecular formula C13H21N5O3 and a molecular weight of 295.34 g/mol. Its IUPAC name is N'-hydroxy-2-[2-methylpropyl(propan-2-yl)amino]-5-nitropyridine-3-carboximidamide.

Molecular Properties

Compound NameN'-hydroxy-2-[2-methylpropyl(propan-2-yl)amino]-5-nitropyridine-3-carboximidamide
PubChem CID62099214
Molecular FormulaC13H21N5O3
Molecular Weight295.34 g/mol
Exact Mass295.16
IUPAC NameN'-hydroxy-2-[2-methylpropyl(propan-2-yl)amino]-5-nitropyridine-3-carboximidamide
SMILESCC(C)CN(c1ncc([N+](=O)[O-])cc1C(N)=NO)C(C)C
InChIInChI=1S/C13H21N5O3/c1-8(2)7-17(9(3)4)13-11(12(14)16-19)5-10(6-15-13)18(20)21/h5-6,8-9,19H,7H2,1-4H3,(H2,14,16)
InChIKeyKJUNHPGCYNJBPP-UHFFFAOYSA-N
XLogP1.96
TPSA117.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.96
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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Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-[2-methylpropyl(propan-2-yl)amino]-5-nitropyridine-3-carboximidamide?
The IUPAC name of N'-hydroxy-2-[2-methylpropyl(propan-2-yl)amino]-5-nitropyridine-3-carboximidamide (CID 62099214) is N'-hydroxy-2-[2-methylpropyl(propan-2-yl)amino]-5-nitropyridine-3-carboximidamide.
What is the SMILES notation for N'-hydroxy-2-[2-methylpropyl(propan-2-yl)amino]-5-nitropyridine-3-carboximidamide?
The canonical SMILES for N'-hydroxy-2-[2-methylpropyl(propan-2-yl)amino]-5-nitropyridine-3-carboximidamide is CC(C)CN(c1ncc([N+](=O)[O-])cc1C(N)=NO)C(C)C.
What is the InChIKey of N'-hydroxy-2-[2-methylpropyl(propan-2-yl)amino]-5-nitropyridine-3-carboximidamide?
The InChIKey is KJUNHPGCYNJBPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O3/c1-8(2)7-17(9(3)4)13-11(12(14)16-19)5-10(6-15-13)18(20)21/h5-6,8-9,19H,7H2,1-4H3,(H2,14,16).
What are the key properties of N'-hydroxy-2-[2-methylpropyl(propan-2-yl)amino]-5-nitropyridine-3-carboximidamide?
N'-hydroxy-2-[2-methylpropyl(propan-2-yl)amino]-5-nitropyridine-3-carboximidamide has a molecular weight of 295.34 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-[2-methylpropyl(propan-2-yl)amino]-5-nitropyridine-3-carboximidamide is sourced from PubChem (CID 62099214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).