N'-hydroxy-4-(2-methoxy-5-nitrophenoxy)-2,2-dimethylbutanimidamide

C13H19N3O5 — CID 77062541

IUPACN'-hydroxy-4-(2-methoxy-5-nitrophenoxy)-2,2-dimethylbutanimidamide
SMILESCOc1ccc([N+](=O)[O-])cc1OCCC(C)(C)C(N)=NO
InChIInChI=1S/C13H19N3O5/c1-13(2,12(14)15-17)6-7-21-11-8-9(16(18)19)4-5-10(11)20-3/h4-5,8,17H,6-7H2,1-3H3,(H2,14,15)
InChIKeyULGQHFHGYZKNRR-UHFFFAOYSA-N
MW297.31 g/mol
LogP2.14
Rot. Bonds7

About N'-hydroxy-4-(2-methoxy-5-nitrophenoxy)-2,2-dimethylbutanimidamide

N'-hydroxy-4-(2-methoxy-5-nitrophenoxy)-2,2-dimethylbutanimidamide (PubChem CID 77062541) has the molecular formula C13H19N3O5 and a molecular weight of 297.31 g/mol. Its IUPAC name is N'-hydroxy-4-(2-methoxy-5-nitrophenoxy)-2,2-dimethylbutanimidamide.

Molecular Properties

Compound NameN'-hydroxy-4-(2-methoxy-5-nitrophenoxy)-2,2-dimethylbutanimidamide
PubChem CID77062541
Molecular FormulaC13H19N3O5
Molecular Weight297.31 g/mol
Exact Mass297.13
IUPAC NameN'-hydroxy-4-(2-methoxy-5-nitrophenoxy)-2,2-dimethylbutanimidamide
SMILESCOc1ccc([N+](=O)[O-])cc1OCCC(C)(C)C(N)=NO
InChIInChI=1S/C13H19N3O5/c1-13(2,12(14)15-17)6-7-21-11-8-9(16(18)19)4-5-10(11)20-3/h4-5,8,17H,6-7H2,1-3H3,(H2,14,15)
InChIKeyULGQHFHGYZKNRR-UHFFFAOYSA-N
XLogP2.14
TPSA120.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

4-(2-methoxy-5-nitrophenoxy)-2,2-dimethylbutanoic acid
CID 65248150
4-(2,5-dimethyl-4-nitrophenoxy)-N'-hydroxy-2,2-dimethylbutanimidamide
CID 77062337
2-(2-methoxy-5-nitrophenoxy)ethanamine
CID 18980081
N'-hydroxy-4-(2-methoxy-4-nitrophenoxy)butanimidamide
CID 55036254
N-[2-(2-methoxy-5-nitrophenoxy)ethyl]-2-methylpropan-2-amine
CID 61386073
2-(2-methoxy-5-nitrophenoxy)acetamide
CID 7931860
3-(2-methoxy-5-nitrophenoxy)propanal
CID 63038722
1,2-bis(2-methoxyethoxy)-4-nitrobenzene;carbamic acid
CID 175523332
2-(2-azidoethoxy)-1-methoxy-4-nitrobenzene
CID 61397125
N'-hydroxy-2,2-dimethyl-5-(5-methyl-2-nitrophenoxy)pentanimidamide
CID 77063452
tert-butyl N-[3-(2-methoxy-5-nitrophenoxy)propyl]carbamate
CID 142777700
N'-hydroxy-2-methoxy-5-nitrobenzenecarboximidamide
CID 76934973

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-4-(2-methoxy-5-nitrophenoxy)-2,2-dimethylbutanimidamide?
The IUPAC name of N'-hydroxy-4-(2-methoxy-5-nitrophenoxy)-2,2-dimethylbutanimidamide (CID 77062541) is N'-hydroxy-4-(2-methoxy-5-nitrophenoxy)-2,2-dimethylbutanimidamide.
What is the SMILES notation for N'-hydroxy-4-(2-methoxy-5-nitrophenoxy)-2,2-dimethylbutanimidamide?
The canonical SMILES for N'-hydroxy-4-(2-methoxy-5-nitrophenoxy)-2,2-dimethylbutanimidamide is COc1ccc([N+](=O)[O-])cc1OCCC(C)(C)C(N)=NO.
What is the InChIKey of N'-hydroxy-4-(2-methoxy-5-nitrophenoxy)-2,2-dimethylbutanimidamide?
The InChIKey is ULGQHFHGYZKNRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O5/c1-13(2,12(14)15-17)6-7-21-11-8-9(16(18)19)4-5-10(11)20-3/h4-5,8,17H,6-7H2,1-3H3,(H2,14,15).
What are the key properties of N'-hydroxy-4-(2-methoxy-5-nitrophenoxy)-2,2-dimethylbutanimidamide?
N'-hydroxy-4-(2-methoxy-5-nitrophenoxy)-2,2-dimethylbutanimidamide has a molecular weight of 297.31 g/mol, XLogP of 2.14, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-(2-methoxy-5-nitrophenoxy)-2,2-dimethylbutanimidamide is sourced from PubChem (CID 77062541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).