N'-hydroxy-6-(2-methoxyethylsulfanyl)-3-nitropyridine-2-carboximidamide

C9H12N4O4S — CID 136967804

IUPACN'-hydroxy-6-(2-methoxyethylsulfanyl)-3-nitropyridine-2-carboximidamide
SMILESCOCCSc1ccc([N+](=O)[O-])c(/C(N)=N/O)n1
InChIInChI=1S/C9H12N4O4S/c1-17-4-5-18-7-3-2-6(13(15)16)8(11-7)9(10)12-14/h2-3,14H,4-5H2,1H3,(H2,10,12)
InChIKeyVBDKLUMIYYRYRF-UHFFFAOYSA-N
MW272.29 g/mol
LogP0.82
Rot. Bonds6

About N'-hydroxy-6-(2-methoxyethylsulfanyl)-3-nitropyridine-2-carboximidamide

N'-hydroxy-6-(2-methoxyethylsulfanyl)-3-nitropyridine-2-carboximidamide (PubChem CID 136967804) has the molecular formula C9H12N4O4S and a molecular weight of 272.29 g/mol. Its IUPAC name is N'-hydroxy-6-(2-methoxyethylsulfanyl)-3-nitropyridine-2-carboximidamide.

Molecular Properties

Compound NameN'-hydroxy-6-(2-methoxyethylsulfanyl)-3-nitropyridine-2-carboximidamide
PubChem CID136967804
Molecular FormulaC9H12N4O4S
Molecular Weight272.29 g/mol
Exact Mass272.06
IUPAC NameN'-hydroxy-6-(2-methoxyethylsulfanyl)-3-nitropyridine-2-carboximidamide
SMILESCOCCSc1ccc([N+](=O)[O-])c(/C(N)=N/O)n1
InChIInChI=1S/C9H12N4O4S/c1-17-4-5-18-7-3-2-6(13(15)16)8(11-7)9(10)12-14/h2-3,14H,4-5H2,1H3,(H2,10,12)
InChIKeyVBDKLUMIYYRYRF-UHFFFAOYSA-N
XLogP0.82
TPSA123.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.29
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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'}

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Related Compounds

6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N'-hydroxy-3-nitropyridine-2-carboximidamide
CID 136914251
6-ethoxy-N'-hydroxy-3-nitropyridine-2-carboximidamide
CID 136890257
6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxy-3-nitropyridine-2-carboximidamide
CID 136890369
N'-hydroxy-3-nitro-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carboximidamide
CID 136890329
N'-hydroxy-4-(3-methoxypropylsulfanyl)-3-nitrobenzenecarboximidamide
CID 77008653
N'-hydroxy-3-nitro-6-(4,4,4-trifluorobutoxy)pyridine-2-carboximidamide
CID 136890310
6-[2-[cyclopropyl(methyl)amino]ethoxy]-N'-hydroxy-3-nitropyridine-2-carboximidamide
CID 136792814
6-[2,2-dimethylpropyl(methyl)amino]-N'-hydroxy-3-nitropyridine-2-carboximidamide
CID 136768970
6-cyclobutyloxy-N'-hydroxy-3-nitropyridine-2-carboximidamide
CID 136967800
methyl 6-(2-methoxyethylsulfanyl)-5-nitropyridine-2-carboxylate
CID 114404787
N'-hydroxy-6-(3-methoxypyrrolidin-1-yl)-3-nitropyridine-2-carboximidamide
CID 136868251
N'-hydroxy-6-[2-hydroxyethyl(propan-2-yl)amino]-3-nitropyridine-2-carboximidamide
CID 136768958

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-6-(2-methoxyethylsulfanyl)-3-nitropyridine-2-carboximidamide?
The IUPAC name of N'-hydroxy-6-(2-methoxyethylsulfanyl)-3-nitropyridine-2-carboximidamide (CID 136967804) is N'-hydroxy-6-(2-methoxyethylsulfanyl)-3-nitropyridine-2-carboximidamide.
What is the SMILES notation for N'-hydroxy-6-(2-methoxyethylsulfanyl)-3-nitropyridine-2-carboximidamide?
The canonical SMILES for N'-hydroxy-6-(2-methoxyethylsulfanyl)-3-nitropyridine-2-carboximidamide is COCCSc1ccc([N+](=O)[O-])c(/C(N)=N/O)n1.
What is the InChIKey of N'-hydroxy-6-(2-methoxyethylsulfanyl)-3-nitropyridine-2-carboximidamide?
The InChIKey is VBDKLUMIYYRYRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O4S/c1-17-4-5-18-7-3-2-6(13(15)16)8(11-7)9(10)12-14/h2-3,14H,4-5H2,1H3,(H2,10,12).
What are the key properties of N'-hydroxy-6-(2-methoxyethylsulfanyl)-3-nitropyridine-2-carboximidamide?
N'-hydroxy-6-(2-methoxyethylsulfanyl)-3-nitropyridine-2-carboximidamide has a molecular weight of 272.29 g/mol, XLogP of 0.82, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-6-(2-methoxyethylsulfanyl)-3-nitropyridine-2-carboximidamide is sourced from PubChem (CID 136967804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).