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

C14H21N3O4 — CID 77062337

IUPAC4-(2,5-dimethyl-4-nitrophenoxy)-N'-hydroxy-2,2-dimethylbutanimidamide
SMILESCc1cc([N+](=O)[O-])c(C)cc1OCCC(C)(C)C(N)=NO
InChIInChI=1S/C14H21N3O4/c1-9-8-12(10(2)7-11(9)17(19)20)21-6-5-14(3,4)13(15)16-18/h7-8,18H,5-6H2,1-4H3,(H2,15,16)
InChIKeyVGUPYTUCKFRMGO-UHFFFAOYSA-N
MW295.34 g/mol
LogP2.75
Rot. Bonds6

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

4-(2,5-dimethyl-4-nitrophenoxy)-N'-hydroxy-2,2-dimethylbutanimidamide (PubChem CID 77062337) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is 4-(2,5-dimethyl-4-nitrophenoxy)-N'-hydroxy-2,2-dimethylbutanimidamide.

Molecular Properties

Compound Name4-(2,5-dimethyl-4-nitrophenoxy)-N'-hydroxy-2,2-dimethylbutanimidamide
PubChem CID77062337
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Name4-(2,5-dimethyl-4-nitrophenoxy)-N'-hydroxy-2,2-dimethylbutanimidamide
SMILESCc1cc([N+](=O)[O-])c(C)cc1OCCC(C)(C)C(N)=NO
InChIInChI=1S/C14H21N3O4/c1-9-8-12(10(2)7-11(9)17(19)20)21-6-5-14(3,4)13(15)16-18/h7-8,18H,5-6H2,1-4H3,(H2,15,16)
InChIKeyVGUPYTUCKFRMGO-UHFFFAOYSA-N
XLogP2.75
TPSA110.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.75
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-4-(2-methoxy-5-nitrophenoxy)-2,2-dimethylbutanimidamide
CID 77062541
N'-hydroxy-2,2-dimethyl-5-(5-methyl-2-nitrophenoxy)pentanimidamide
CID 77063452
6-(2,5-dimethyl-4-nitrophenoxy)hexan-1-ol
CID 103867890
3-(2,5-dimethyl-4-nitrophenoxy)propanoic acid
CID 63180569
N'-hydroxy-2,2-dimethyl-4-(2,4,5-trichlorophenoxy)butanimidamide
CID 77062598
2-(2,5-dimethyl-4-nitrophenoxy)-N'-hydroxybutanimidamide
CID 76988070
4-(3,5-dimethylphenoxy)-N'-hydroxy-2,2-dimethylbutanimidamide
CID 77062743
1-(2,5-dimethyl-4-nitrophenoxy)propan-2-ol
CID 65277371
methyl 3-(2,5-dimethyl-4-nitrophenoxy)-2-(methylamino)propanoate
CID 63184664
5-(4-bromo-2-methylphenoxy)-N'-hydroxy-2,2-dimethylpentanimidamide
CID 77063274
4-(2-bromophenoxy)-N'-hydroxy-2,2-dimethylbutanimidamide
CID 77062701
2-[2-(2,4-dimethyl-5-nitrophenoxy)ethoxy]ethanamine
CID 114088127

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethyl-4-nitrophenoxy)-N'-hydroxy-2,2-dimethylbutanimidamide?
The IUPAC name of 4-(2,5-dimethyl-4-nitrophenoxy)-N'-hydroxy-2,2-dimethylbutanimidamide (CID 77062337) is 4-(2,5-dimethyl-4-nitrophenoxy)-N'-hydroxy-2,2-dimethylbutanimidamide.
What is the SMILES notation for 4-(2,5-dimethyl-4-nitrophenoxy)-N'-hydroxy-2,2-dimethylbutanimidamide?
The canonical SMILES for 4-(2,5-dimethyl-4-nitrophenoxy)-N'-hydroxy-2,2-dimethylbutanimidamide is Cc1cc([N+](=O)[O-])c(C)cc1OCCC(C)(C)C(N)=NO.
What is the InChIKey of 4-(2,5-dimethyl-4-nitrophenoxy)-N'-hydroxy-2,2-dimethylbutanimidamide?
The InChIKey is VGUPYTUCKFRMGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-9-8-12(10(2)7-11(9)17(19)20)21-6-5-14(3,4)13(15)16-18/h7-8,18H,5-6H2,1-4H3,(H2,15,16).
What are the key properties of 4-(2,5-dimethyl-4-nitrophenoxy)-N'-hydroxy-2,2-dimethylbutanimidamide?
4-(2,5-dimethyl-4-nitrophenoxy)-N'-hydroxy-2,2-dimethylbutanimidamide has a molecular weight of 295.34 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethyl-4-nitrophenoxy)-N'-hydroxy-2,2-dimethylbutanimidamide is sourced from PubChem (CID 77062337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).