N'-hydroxy-6-[2-hydroxyethyl(propan-2-yl)amino]-3-nitropyridine-2-carboximidamide

C11H17N5O4 — CID 136768958

IUPACN'-hydroxy-6-[2-hydroxyethyl(propan-2-yl)amino]-3-nitropyridine-2-carboximidamide
SMILESCC(C)N(CCO)c1ccc([N+](=O)[O-])c(/C(N)=N/O)n1
InChIInChI=1S/C11H17N5O4/c1-7(2)15(5-6-17)9-4-3-8(16(19)20)10(13-9)11(12)14-18/h3-4,7,17-18H,5-6H2,1-2H3,(H2,12,14)
InChIKeyBJEHPOCYXFQKKI-UHFFFAOYSA-N
MW283.29 g/mol
LogP0.29
Rot. Bonds6

About N'-hydroxy-6-[2-hydroxyethyl(propan-2-yl)amino]-3-nitropyridine-2-carboximidamide

N'-hydroxy-6-[2-hydroxyethyl(propan-2-yl)amino]-3-nitropyridine-2-carboximidamide (PubChem CID 136768958) has the molecular formula C11H17N5O4 and a molecular weight of 283.29 g/mol. Its IUPAC name is N'-hydroxy-6-[2-hydroxyethyl(propan-2-yl)amino]-3-nitropyridine-2-carboximidamide.

Molecular Properties

Compound NameN'-hydroxy-6-[2-hydroxyethyl(propan-2-yl)amino]-3-nitropyridine-2-carboximidamide
PubChem CID136768958
Molecular FormulaC11H17N5O4
Molecular Weight283.29 g/mol
Exact Mass283.13
IUPAC NameN'-hydroxy-6-[2-hydroxyethyl(propan-2-yl)amino]-3-nitropyridine-2-carboximidamide
SMILESCC(C)N(CCO)c1ccc([N+](=O)[O-])c(/C(N)=N/O)n1
InChIInChI=1S/C11H17N5O4/c1-7(2)15(5-6-17)9-4-3-8(16(19)20)10(13-9)11(12)14-18/h3-4,7,17-18H,5-6H2,1-2H3,(H2,12,14)
InChIKeyBJEHPOCYXFQKKI-UHFFFAOYSA-N
XLogP0.29
TPSA138.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 50.29
H-Bond Donors ≤ 53
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-6-[methyl(3-methylbutyl)amino]-3-nitropyridine-2-carboximidamide
CID 136768945
6-[2,2-dimethylpropyl(methyl)amino]-N'-hydroxy-3-nitropyridine-2-carboximidamide
CID 136768970
6-[cyclohexyl(methyl)amino]-N'-hydroxy-3-nitropyridine-2-carboximidamide
CID 136768891
6-[cyclopropyl(ethyl)amino]-N'-hydroxy-3-nitropyridine-2-carboximidamide
CID 136768902
6-[butyl(cyclopropyl)amino]-N'-hydroxy-3-nitropyridine-2-carboximidamide
CID 136768951
N'-hydroxy-2-[2-hydroxyethyl(propan-2-yl)amino]-5-nitrobenzenecarboximidamide
CID 76935040
6-ethoxy-N'-hydroxy-3-nitropyridine-2-carboximidamide
CID 136890257
6-[2-[cyclopropyl(methyl)amino]ethoxy]-N'-hydroxy-3-nitropyridine-2-carboximidamide
CID 136792814
N'-hydroxy-6-(2-methoxyethylsulfanyl)-3-nitropyridine-2-carboximidamide
CID 136967804
N'-hydroxy-2-[3-hydroxypropyl(propan-2-yl)amino]-5-nitrobenzenecarboximidamide
CID 76935068
6-(4-ethylpiperazin-1-yl)-N'-hydroxy-3-nitropyridine-2-carboximidamide
CID 136768896
N'-hydroxy-2-[3-hydroxypropyl(propan-2-yl)amino]-5-nitropyridine-3-carboximidamide
CID 76935259

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-6-[2-hydroxyethyl(propan-2-yl)amino]-3-nitropyridine-2-carboximidamide?
The IUPAC name of N'-hydroxy-6-[2-hydroxyethyl(propan-2-yl)amino]-3-nitropyridine-2-carboximidamide (CID 136768958) is N'-hydroxy-6-[2-hydroxyethyl(propan-2-yl)amino]-3-nitropyridine-2-carboximidamide.
What is the SMILES notation for N'-hydroxy-6-[2-hydroxyethyl(propan-2-yl)amino]-3-nitropyridine-2-carboximidamide?
The canonical SMILES for N'-hydroxy-6-[2-hydroxyethyl(propan-2-yl)amino]-3-nitropyridine-2-carboximidamide is CC(C)N(CCO)c1ccc([N+](=O)[O-])c(/C(N)=N/O)n1.
What is the InChIKey of N'-hydroxy-6-[2-hydroxyethyl(propan-2-yl)amino]-3-nitropyridine-2-carboximidamide?
The InChIKey is BJEHPOCYXFQKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5O4/c1-7(2)15(5-6-17)9-4-3-8(16(19)20)10(13-9)11(12)14-18/h3-4,7,17-18H,5-6H2,1-2H3,(H2,12,14).
What are the key properties of N'-hydroxy-6-[2-hydroxyethyl(propan-2-yl)amino]-3-nitropyridine-2-carboximidamide?
N'-hydroxy-6-[2-hydroxyethyl(propan-2-yl)amino]-3-nitropyridine-2-carboximidamide has a molecular weight of 283.29 g/mol, XLogP of 0.29, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-6-[2-hydroxyethyl(propan-2-yl)amino]-3-nitropyridine-2-carboximidamide is sourced from PubChem (CID 136768958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).