N'-hydroxy-6-(2-methyloxolan-3-yl)sulfanyl-5-nitropyridine-3-carboximidamide

C11H14N4O4S — CID 107749603

IUPACN'-hydroxy-6-(2-methyloxolan-3-yl)sulfanyl-5-nitropyridine-3-carboximidamide
SMILESCC1OCCC1Sc1ncc(C(N)=NO)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14N4O4S/c1-6-9(2-3-19-6)20-11-8(15(17)18)4-7(5-13-11)10(12)14-16/h4-6,9,16H,2-3H2,1H3,(H2,12,14)
InChIKeyBVKGRBBTSNHCPE-UHFFFAOYSA-N
MW298.32 g/mol
LogP1.35
Rot. Bonds4

About N'-hydroxy-6-(2-methyloxolan-3-yl)sulfanyl-5-nitropyridine-3-carboximidamide

N'-hydroxy-6-(2-methyloxolan-3-yl)sulfanyl-5-nitropyridine-3-carboximidamide (PubChem CID 107749603) has the molecular formula C11H14N4O4S and a molecular weight of 298.32 g/mol. Its IUPAC name is N'-hydroxy-6-(2-methyloxolan-3-yl)sulfanyl-5-nitropyridine-3-carboximidamide.

Molecular Properties

Compound NameN'-hydroxy-6-(2-methyloxolan-3-yl)sulfanyl-5-nitropyridine-3-carboximidamide
PubChem CID107749603
Molecular FormulaC11H14N4O4S
Molecular Weight298.32 g/mol
Exact Mass298.07
IUPAC NameN'-hydroxy-6-(2-methyloxolan-3-yl)sulfanyl-5-nitropyridine-3-carboximidamide
SMILESCC1OCCC1Sc1ncc(C(N)=NO)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14N4O4S/c1-6-9(2-3-19-6)20-11-8(15(17)18)4-7(5-13-11)10(12)14-16/h4-6,9,16H,2-3H2,1H3,(H2,12,14)
InChIKeyBVKGRBBTSNHCPE-UHFFFAOYSA-N
XLogP1.35
TPSA123.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 51.35
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

N'-hydroxy-5-nitro-6-(1,3-oxazol-2-ylsulfanyl)pyridine-3-carboximidamide
CID 106922582
N'-hydroxy-6-(4-hydroxypiperidin-1-yl)-5-nitropyridine-3-carboximidamide
CID 103470251
6-(4-fluorophenyl)sulfanyl-N'-hydroxy-5-nitropyridine-3-carboximidamide
CID 103471009
N'-hydroxy-5-nitro-6-pyridin-2-ylsulfanylpyridine-3-carboximidamide
CID 103471011
6-(2,5-dimethylpyrazol-3-yl)sulfanyl-N'-hydroxy-5-nitropyridine-3-carboximidamide
CID 103471063
N'-hydroxy-6-(2-methylpiperidin-1-yl)-5-nitropyridine-3-carboximidamide
CID 103470225
[6-(2-methyloxolan-3-yl)sulfanyl-5-nitropyrimidin-4-yl]hydrazine
CID 107766184
6-(2-ethyl-5-methylpyrrolidin-1-yl)-N'-hydroxy-5-nitropyridine-3-carboximidamide
CID 103470498
6-[butyl(cyclopropyl)amino]-N'-hydroxy-5-nitropyridine-3-carboximidamide
CID 103470368
N'-hydroxy-5,6-dimethyl-3-(2-methyloxolan-3-yl)sulfanylpyridazine-4-carboximidamide
CID 136806017
6-(3,4-dimethylpiperazin-1-yl)-N'-hydroxy-5-nitropyridine-3-carboximidamide
CID 103470430
6-(3-ethylpyrrolidin-1-yl)-N'-hydroxy-5-nitropyridine-3-carboximidamide
CID 103470512

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-6-(2-methyloxolan-3-yl)sulfanyl-5-nitropyridine-3-carboximidamide?
The IUPAC name of N'-hydroxy-6-(2-methyloxolan-3-yl)sulfanyl-5-nitropyridine-3-carboximidamide (CID 107749603) is N'-hydroxy-6-(2-methyloxolan-3-yl)sulfanyl-5-nitropyridine-3-carboximidamide.
What is the SMILES notation for N'-hydroxy-6-(2-methyloxolan-3-yl)sulfanyl-5-nitropyridine-3-carboximidamide?
The canonical SMILES for N'-hydroxy-6-(2-methyloxolan-3-yl)sulfanyl-5-nitropyridine-3-carboximidamide is CC1OCCC1Sc1ncc(C(N)=NO)cc1[N+](=O)[O-].
What is the InChIKey of N'-hydroxy-6-(2-methyloxolan-3-yl)sulfanyl-5-nitropyridine-3-carboximidamide?
The InChIKey is BVKGRBBTSNHCPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O4S/c1-6-9(2-3-19-6)20-11-8(15(17)18)4-7(5-13-11)10(12)14-16/h4-6,9,16H,2-3H2,1H3,(H2,12,14).
What are the key properties of N'-hydroxy-6-(2-methyloxolan-3-yl)sulfanyl-5-nitropyridine-3-carboximidamide?
N'-hydroxy-6-(2-methyloxolan-3-yl)sulfanyl-5-nitropyridine-3-carboximidamide has a molecular weight of 298.32 g/mol, XLogP of 1.35, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-6-(2-methyloxolan-3-yl)sulfanyl-5-nitropyridine-3-carboximidamide is sourced from PubChem (CID 107749603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).