2-[cyclopropyl(2-methoxyethyl)amino]-N'-hydroxy-5-nitropyridine-3-carboximidamide

C12H17N5O4 — CID 76935257

IUPAC2-[cyclopropyl(2-methoxyethyl)amino]-N'-hydroxy-5-nitropyridine-3-carboximidamide
SMILESCOCCN(c1ncc([N+](=O)[O-])cc1C(N)=NO)C1CC1
InChIInChI=1S/C12H17N5O4/c1-21-5-4-16(8-2-3-8)12-10(11(13)15-18)6-9(7-14-12)17(19)20/h6-8,18H,2-5H2,1H3,(H2,13,15)
InChIKeyJWQDLUXNOIIYSB-UHFFFAOYSA-N
MW295.30 g/mol
LogP0.70
Rot. Bonds7

About 2-[cyclopropyl(2-methoxyethyl)amino]-N'-hydroxy-5-nitropyridine-3-carboximidamide

2-[cyclopropyl(2-methoxyethyl)amino]-N'-hydroxy-5-nitropyridine-3-carboximidamide (PubChem CID 76935257) has the molecular formula C12H17N5O4 and a molecular weight of 295.30 g/mol. Its IUPAC name is 2-[cyclopropyl(2-methoxyethyl)amino]-N'-hydroxy-5-nitropyridine-3-carboximidamide.

Molecular Properties

Compound Name2-[cyclopropyl(2-methoxyethyl)amino]-N'-hydroxy-5-nitropyridine-3-carboximidamide
PubChem CID76935257
Molecular FormulaC12H17N5O4
Molecular Weight295.30 g/mol
Exact Mass295.13
IUPAC Name2-[cyclopropyl(2-methoxyethyl)amino]-N'-hydroxy-5-nitropyridine-3-carboximidamide
SMILESCOCCN(c1ncc([N+](=O)[O-])cc1C(N)=NO)C1CC1
InChIInChI=1S/C12H17N5O4/c1-21-5-4-16(8-2-3-8)12-10(11(13)15-18)6-9(7-14-12)17(19)20/h6-8,18H,2-5H2,1H3,(H2,13,15)
InChIKeyJWQDLUXNOIIYSB-UHFFFAOYSA-N
XLogP0.70
TPSA127.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

2-[cyclopropyl(2-methoxyethyl)amino]-N'-hydroxy-5-nitrobenzenecarboximidamide
CID 76935010
2-[cyclobutylmethyl(ethyl)amino]-N'-hydroxy-5-nitropyridine-3-carboximidamide
CID 107398959
2-[3-(dimethylamino)propyl-methylamino]-N'-hydroxy-5-nitropyridine-3-carboximidamide
CID 77017344
N'-hydroxy-2-[methyl(pentyl)amino]-5-nitropyridine-3-carboximidamide
CID 76935186
N'-hydroxy-2-[methyl(2-methylsulfanylethyl)amino]-5-nitropyridine-3-carboximidamide
CID 103954983
N'-hydroxy-2-[2-hydroxypropyl(methyl)amino]-5-nitropyridine-3-carboximidamide
CID 55060974
N'-hydroxy-2-[3-hydroxypropyl(propan-2-yl)amino]-5-nitropyridine-3-carboximidamide
CID 76935259
N'-hydroxy-2-[2-methylpropyl(propan-2-yl)amino]-5-nitropyridine-3-carboximidamide
CID 62099214
N'-hydroxy-2-[methyl(2-methylbutyl)amino]-5-nitropyridine-3-carboximidamide
CID 76935187
6-[butyl(cyclopropyl)amino]-N'-hydroxy-5-nitropyridine-3-carboximidamide
CID 103470368
N'-hydroxy-2-(4-methylpiperidin-1-yl)-5-nitropyridine-3-carboximidamide
CID 76934954
2-(4-ethylpiperidin-1-yl)-N'-hydroxy-5-nitropyridine-3-carboximidamide
CID 76935223

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl(2-methoxyethyl)amino]-N'-hydroxy-5-nitropyridine-3-carboximidamide?
The IUPAC name of 2-[cyclopropyl(2-methoxyethyl)amino]-N'-hydroxy-5-nitropyridine-3-carboximidamide (CID 76935257) is 2-[cyclopropyl(2-methoxyethyl)amino]-N'-hydroxy-5-nitropyridine-3-carboximidamide.
What is the SMILES notation for 2-[cyclopropyl(2-methoxyethyl)amino]-N'-hydroxy-5-nitropyridine-3-carboximidamide?
The canonical SMILES for 2-[cyclopropyl(2-methoxyethyl)amino]-N'-hydroxy-5-nitropyridine-3-carboximidamide is COCCN(c1ncc([N+](=O)[O-])cc1C(N)=NO)C1CC1.
What is the InChIKey of 2-[cyclopropyl(2-methoxyethyl)amino]-N'-hydroxy-5-nitropyridine-3-carboximidamide?
The InChIKey is JWQDLUXNOIIYSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O4/c1-21-5-4-16(8-2-3-8)12-10(11(13)15-18)6-9(7-14-12)17(19)20/h6-8,18H,2-5H2,1H3,(H2,13,15).
What are the key properties of 2-[cyclopropyl(2-methoxyethyl)amino]-N'-hydroxy-5-nitropyridine-3-carboximidamide?
2-[cyclopropyl(2-methoxyethyl)amino]-N'-hydroxy-5-nitropyridine-3-carboximidamide has a molecular weight of 295.30 g/mol, XLogP of 0.70, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl(2-methoxyethyl)amino]-N'-hydroxy-5-nitropyridine-3-carboximidamide is sourced from PubChem (CID 76935257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).