N'-hydroxy-4-(2-methylbutan-2-yloxy)-3-nitrobenzenecarboximidamide

C12H17N3O4 — CID 76935052

IUPACN'-hydroxy-4-(2-methylbutan-2-yloxy)-3-nitrobenzenecarboximidamide
SMILESCCC(C)(C)Oc1ccc(C(N)=NO)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O4/c1-4-12(2,3)19-10-6-5-8(11(13)14-16)7-9(10)15(17)18/h5-7,16H,4H2,1-3H3,(H2,13,14)
InChIKeyIPLMFOVTOAPZTH-UHFFFAOYSA-N
MW267.29 g/mol
LogP2.26
Rot. Bonds5

About N'-hydroxy-4-(2-methylbutan-2-yloxy)-3-nitrobenzenecarboximidamide

N'-hydroxy-4-(2-methylbutan-2-yloxy)-3-nitrobenzenecarboximidamide (PubChem CID 76935052) has the molecular formula C12H17N3O4 and a molecular weight of 267.29 g/mol. Its IUPAC name is N'-hydroxy-4-(2-methylbutan-2-yloxy)-3-nitrobenzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-4-(2-methylbutan-2-yloxy)-3-nitrobenzenecarboximidamide
PubChem CID76935052
Molecular FormulaC12H17N3O4
Molecular Weight267.29 g/mol
Exact Mass267.12
IUPAC NameN'-hydroxy-4-(2-methylbutan-2-yloxy)-3-nitrobenzenecarboximidamide
SMILESCCC(C)(C)Oc1ccc(C(N)=NO)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O4/c1-4-12(2,3)19-10-6-5-8(11(13)14-16)7-9(10)15(17)18/h5-7,16H,4H2,1-3H3,(H2,13,14)
InChIKeyIPLMFOVTOAPZTH-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

3-chloro-N'-hydroxy-4-(2-methylbutan-2-yloxy)benzenecarboximidamide
CID 76984471
3-bromo-N'-hydroxy-4-(2-methylbutan-2-yloxy)benzenecarboximidamide
CID 82798865
N'-hydroxy-2-(2-methylbutan-2-yloxy)-5-nitrobenzenecarboximidamide
CID 76935214
4-(2-ethoxyethoxy)-N'-hydroxy-3-nitrobenzenecarboximidamide
CID 76922536
4-(2-fluoroethoxy)-N'-hydroxy-3-nitrobenzenecarboximidamide
CID 80695376
N'-hydroxy-4-(2-methylphenoxy)-3-nitrobenzenecarboximidamide
CID 76935049
4-(4-bromophenoxy)-N'-hydroxy-3-nitrobenzenecarboximidamide
CID 76935020
N'-hydroxy-4-(2-hydroxyphenoxy)-3-nitrobenzenecarboximidamide
CID 73050036
4-cycloheptyloxy-N'-hydroxy-3-nitrobenzenecarboximidamide
CID 76934909
4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-N'-hydroxy-3-nitrobenzenecarboximidamide
CID 79377667
4-[ethyl(2,2,2-trifluoroethyl)amino]-N'-hydroxy-3-nitrobenzenecarboximidamide
CID 76934984
N'-hydroxy-6-(2-methylbutan-2-yloxy)pyridine-3-carboximidamide
CID 43128332

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-4-(2-methylbutan-2-yloxy)-3-nitrobenzenecarboximidamide?
The IUPAC name of N'-hydroxy-4-(2-methylbutan-2-yloxy)-3-nitrobenzenecarboximidamide (CID 76935052) is N'-hydroxy-4-(2-methylbutan-2-yloxy)-3-nitrobenzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-4-(2-methylbutan-2-yloxy)-3-nitrobenzenecarboximidamide?
The canonical SMILES for N'-hydroxy-4-(2-methylbutan-2-yloxy)-3-nitrobenzenecarboximidamide is CCC(C)(C)Oc1ccc(C(N)=NO)cc1[N+](=O)[O-].
What is the InChIKey of N'-hydroxy-4-(2-methylbutan-2-yloxy)-3-nitrobenzenecarboximidamide?
The InChIKey is IPLMFOVTOAPZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-4-12(2,3)19-10-6-5-8(11(13)14-16)7-9(10)15(17)18/h5-7,16H,4H2,1-3H3,(H2,13,14).
What are the key properties of N'-hydroxy-4-(2-methylbutan-2-yloxy)-3-nitrobenzenecarboximidamide?
N'-hydroxy-4-(2-methylbutan-2-yloxy)-3-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-4-(2-methylbutan-2-yloxy)-3-nitrobenzenecarboximidamide is sourced from PubChem (CID 76935052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).