6-[butyl(cyclopropyl)amino]-N'-hydroxy-3-nitropyridine-2-carboximidamide

C13H19N5O3 — CID 136768951

IUPAC6-[butyl(cyclopropyl)amino]-N'-hydroxy-3-nitropyridine-2-carboximidamide
SMILESCCCCN(c1ccc([N+](=O)[O-])c(/C(N)=N/O)n1)C1CC1
InChIInChI=1S/C13H19N5O3/c1-2-3-8-17(9-4-5-9)11-7-6-10(18(20)21)12(15-11)13(14)16-19/h6-7,9,19H,2-5,8H2,1H3,(H2,14,16)
InChIKeyJPYCPDQHRKOMRK-UHFFFAOYSA-N
MW293.33 g/mol
LogP1.85
Rot. Bonds7

About 6-[butyl(cyclopropyl)amino]-N'-hydroxy-3-nitropyridine-2-carboximidamide

6-[butyl(cyclopropyl)amino]-N'-hydroxy-3-nitropyridine-2-carboximidamide (PubChem CID 136768951) has the molecular formula C13H19N5O3 and a molecular weight of 293.33 g/mol. Its IUPAC name is 6-[butyl(cyclopropyl)amino]-N'-hydroxy-3-nitropyridine-2-carboximidamide.

Molecular Properties

Compound Name6-[butyl(cyclopropyl)amino]-N'-hydroxy-3-nitropyridine-2-carboximidamide
PubChem CID136768951
Molecular FormulaC13H19N5O3
Molecular Weight293.33 g/mol
Exact Mass293.15
IUPAC Name6-[butyl(cyclopropyl)amino]-N'-hydroxy-3-nitropyridine-2-carboximidamide
SMILESCCCCN(c1ccc([N+](=O)[O-])c(/C(N)=N/O)n1)C1CC1
InChIInChI=1S/C13H19N5O3/c1-2-3-8-17(9-4-5-9)11-7-6-10(18(20)21)12(15-11)13(14)16-19/h6-7,9,19H,2-5,8H2,1H3,(H2,14,16)
InChIKeyJPYCPDQHRKOMRK-UHFFFAOYSA-N
XLogP1.85
TPSA117.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 51.85
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 6-[butyl(cyclopropyl)amino]-N'-hydroxy-3-nitropyridine-2-carboximidamide?
The IUPAC name of 6-[butyl(cyclopropyl)amino]-N'-hydroxy-3-nitropyridine-2-carboximidamide (CID 136768951) is 6-[butyl(cyclopropyl)amino]-N'-hydroxy-3-nitropyridine-2-carboximidamide.
What is the SMILES notation for 6-[butyl(cyclopropyl)amino]-N'-hydroxy-3-nitropyridine-2-carboximidamide?
The canonical SMILES for 6-[butyl(cyclopropyl)amino]-N'-hydroxy-3-nitropyridine-2-carboximidamide is CCCCN(c1ccc([N+](=O)[O-])c(/C(N)=N/O)n1)C1CC1.
What is the InChIKey of 6-[butyl(cyclopropyl)amino]-N'-hydroxy-3-nitropyridine-2-carboximidamide?
The InChIKey is JPYCPDQHRKOMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O3/c1-2-3-8-17(9-4-5-9)11-7-6-10(18(20)21)12(15-11)13(14)16-19/h6-7,9,19H,2-5,8H2,1H3,(H2,14,16).
What are the key properties of 6-[butyl(cyclopropyl)amino]-N'-hydroxy-3-nitropyridine-2-carboximidamide?
6-[butyl(cyclopropyl)amino]-N'-hydroxy-3-nitropyridine-2-carboximidamide has a molecular weight of 293.33 g/mol, XLogP of 1.85, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[butyl(cyclopropyl)amino]-N'-hydroxy-3-nitropyridine-2-carboximidamide is sourced from PubChem (CID 136768951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).