N'-hydroxy-2-(2-methylbutan-2-yloxy)-5-nitrobenzenecarboximidamide

C12H17N3O4 — CID 76935214

IUPACN'-hydroxy-2-(2-methylbutan-2-yloxy)-5-nitrobenzenecarboximidamide
SMILESCCC(C)(C)Oc1ccc([N+](=O)[O-])cc1C(N)=NO
InChIInChI=1S/C12H17N3O4/c1-4-12(2,3)19-10-6-5-8(15(17)18)7-9(10)11(13)14-16/h5-7,16H,4H2,1-3H3,(H2,13,14)
InChIKeyGVHRGLZWVGYIIB-UHFFFAOYSA-N
MW267.29 g/mol
LogP2.26
Rot. Bonds5

About N'-hydroxy-2-(2-methylbutan-2-yloxy)-5-nitrobenzenecarboximidamide

N'-hydroxy-2-(2-methylbutan-2-yloxy)-5-nitrobenzenecarboximidamide (PubChem CID 76935214) has the molecular formula C12H17N3O4 and a molecular weight of 267.29 g/mol. Its IUPAC name is N'-hydroxy-2-(2-methylbutan-2-yloxy)-5-nitrobenzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-2-(2-methylbutan-2-yloxy)-5-nitrobenzenecarboximidamide
PubChem CID76935214
Molecular FormulaC12H17N3O4
Molecular Weight267.29 g/mol
Exact Mass267.12
IUPAC NameN'-hydroxy-2-(2-methylbutan-2-yloxy)-5-nitrobenzenecarboximidamide
SMILESCCC(C)(C)Oc1ccc([N+](=O)[O-])cc1C(N)=NO
InChIInChI=1S/C12H17N3O4/c1-4-12(2,3)19-10-6-5-8(15(17)18)7-9(10)11(13)14-16/h5-7,16H,4H2,1-3H3,(H2,13,14)
InChIKeyGVHRGLZWVGYIIB-UHFFFAOYSA-N
XLogP2.26
TPSA110.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-methoxy-5-nitrobenzenecarboximidamide
CID 76934973
N'-hydroxy-4-(2-methylbutan-2-yloxy)-3-nitrobenzenecarboximidamide
CID 76935052
N'-hydroxy-5-nitro-2-propylsulfanylbenzenecarboximidamide
CID 76935073
N'-hydroxy-2-(2-hydroxy-4-methylphenoxy)-5-nitrobenzenecarboximidamide
CID 58710220
2-chloro-N'-hydroxy-5-nitrobenzenecarboximidamide
CID 25418108
2-[ethyl(methyl)amino]-N'-hydroxy-5-nitrobenzenecarboximidamide
CID 55037200
N'-hydroxy-2-(2-methylpropylsulfanyl)-5-nitrobenzenecarboximidamide
CID 76935104
N'-hydroxy-5-nitro-2-(2-pyrrolidin-1-ylethoxy)benzenecarboximidamide
CID 76935388
N'-hydroxy-2-(2-hydroxyethylsulfanyl)-5-nitrobenzenecarboximidamide
CID 55037385
2-(2-amino-2-methylbutoxy)-5-nitrobenzamide
CID 64574498
3-bromo-N'-hydroxy-4-(2-methylbutan-2-yloxy)benzenecarboximidamide
CID 82798865
3-chloro-N'-hydroxy-4-(2-methylbutan-2-yloxy)benzenecarboximidamide
CID 76984471

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-(2-methylbutan-2-yloxy)-5-nitrobenzenecarboximidamide?
The IUPAC name of N'-hydroxy-2-(2-methylbutan-2-yloxy)-5-nitrobenzenecarboximidamide (CID 76935214) is N'-hydroxy-2-(2-methylbutan-2-yloxy)-5-nitrobenzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-2-(2-methylbutan-2-yloxy)-5-nitrobenzenecarboximidamide?
The canonical SMILES for N'-hydroxy-2-(2-methylbutan-2-yloxy)-5-nitrobenzenecarboximidamide is CCC(C)(C)Oc1ccc([N+](=O)[O-])cc1C(N)=NO.
What is the InChIKey of N'-hydroxy-2-(2-methylbutan-2-yloxy)-5-nitrobenzenecarboximidamide?
The InChIKey is GVHRGLZWVGYIIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-4-12(2,3)19-10-6-5-8(15(17)18)7-9(10)11(13)14-16/h5-7,16H,4H2,1-3H3,(H2,13,14).
What are the key properties of N'-hydroxy-2-(2-methylbutan-2-yloxy)-5-nitrobenzenecarboximidamide?
N'-hydroxy-2-(2-methylbutan-2-yloxy)-5-nitrobenzenecarboximidamide has a molecular weight of 267.29 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-(2-methylbutan-2-yloxy)-5-nitrobenzenecarboximidamide is sourced from PubChem (CID 76935214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).