N'-hydroxy-5-nitro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyridine-3-carboximidamide

C12H15N5O4 — CID 77135910

IUPACN'-hydroxy-5-nitro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyridine-3-carboximidamide
SMILESNC(=NO)c1cc([N+](=O)[O-])cnc1N1CC2CCC(C1)O2
InChIInChI=1S/C12H15N5O4/c13-11(15-18)10-3-7(17(19)20)4-14-12(10)16-5-8-1-2-9(6-16)21-8/h3-4,8-9,18H,1-2,5-6H2,(H2,13,15)
InChIKeyZLUOCCIMMPTPLA-UHFFFAOYSA-N
MW293.28 g/mol
LogP0.45
Rot. Bonds3

About N'-hydroxy-5-nitro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyridine-3-carboximidamide

N'-hydroxy-5-nitro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyridine-3-carboximidamide (PubChem CID 77135910) has the molecular formula C12H15N5O4 and a molecular weight of 293.28 g/mol. Its IUPAC name is N'-hydroxy-5-nitro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyridine-3-carboximidamide.

Molecular Properties

Compound NameN'-hydroxy-5-nitro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyridine-3-carboximidamide
PubChem CID77135910
Molecular FormulaC12H15N5O4
Molecular Weight293.28 g/mol
Exact Mass293.11
IUPAC NameN'-hydroxy-5-nitro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyridine-3-carboximidamide
SMILESNC(=NO)c1cc([N+](=O)[O-])cnc1N1CC2CCC(C1)O2
InChIInChI=1S/C12H15N5O4/c13-11(15-18)10-3-7(17(19)20)4-14-12(10)16-5-8-1-2-9(6-16)21-8/h3-4,8-9,18H,1-2,5-6H2,(H2,13,15)
InChIKeyZLUOCCIMMPTPLA-UHFFFAOYSA-N
XLogP0.45
TPSA127.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 50.45
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-2-(4-methylpiperidin-1-yl)-5-nitropyridine-3-carboximidamide
CID 76934954
2-(4-ethylpiperidin-1-yl)-N'-hydroxy-5-nitropyridine-3-carboximidamide
CID 76935223
2-(2-ethyl-5-methylpyrrolidin-1-yl)-N'-hydroxy-5-nitropyridine-3-carboximidamide
CID 83219682
N'-hydroxy-5-nitro-2-pyrazol-1-ylpyridine-3-carboximidamide
CID 76935233
2-(4-bromopyrazol-1-yl)-N'-hydroxy-5-nitropyridine-3-carboximidamide
CID 76935236
5-amino-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyridine-3-carboxamide
CID 66393828
N'-hydroxy-5-nitro-2-(oxetan-3-ylsulfanyl)pyridine-3-carboximidamide
CID 79325838
3-(5-bromo-3-nitro-2-pyridinyl)-8-oxa-3-azabicyclo[3.2.1]octane
CID 66369355
2-(2-methyl-6-phenylmorpholin-4-yl)-5-nitropyridine-3-carboxamide
CID 133274548
N'-hydroxy-5-nitro-2-(1,3-oxazol-2-ylsulfanyl)pyridine-3-carboximidamide
CID 106922583
2-[cyclopropyl(2-methoxyethyl)amino]-N'-hydroxy-5-nitropyridine-3-carboximidamide
CID 76935257
1-(3-methyl-5-nitro-2-pyridinyl)pyrrolidine-3,4-diol
CID 106673378

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-5-nitro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyridine-3-carboximidamide?
The IUPAC name of N'-hydroxy-5-nitro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyridine-3-carboximidamide (CID 77135910) is N'-hydroxy-5-nitro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyridine-3-carboximidamide.
What is the SMILES notation for N'-hydroxy-5-nitro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyridine-3-carboximidamide?
The canonical SMILES for N'-hydroxy-5-nitro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyridine-3-carboximidamide is NC(=NO)c1cc([N+](=O)[O-])cnc1N1CC2CCC(C1)O2.
What is the InChIKey of N'-hydroxy-5-nitro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyridine-3-carboximidamide?
The InChIKey is ZLUOCCIMMPTPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O4/c13-11(15-18)10-3-7(17(19)20)4-14-12(10)16-5-8-1-2-9(6-16)21-8/h3-4,8-9,18H,1-2,5-6H2,(H2,13,15).
What are the key properties of N'-hydroxy-5-nitro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyridine-3-carboximidamide?
N'-hydroxy-5-nitro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyridine-3-carboximidamide has a molecular weight of 293.28 g/mol, XLogP of 0.45, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-5-nitro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyridine-3-carboximidamide is sourced from PubChem (CID 77135910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).