2-(2,5-dimethyl-4-nitrophenoxy)-N'-hydroxybutanimidamide

C12H17N3O4 — CID 76988070

IUPAC2-(2,5-dimethyl-4-nitrophenoxy)-N'-hydroxybutanimidamide
SMILESCCC(Oc1cc(C)c([N+](=O)[O-])cc1C)C(N)=NO
InChIInChI=1S/C12H17N3O4/c1-4-10(12(13)14-16)19-11-6-7(2)9(15(17)18)5-8(11)3/h5-6,10,16H,4H2,1-3H3,(H2,13,14)
InChIKeyLWWCZRWNAQOTQC-UHFFFAOYSA-N
MW267.29 g/mol
LogP2.12
Rot. Bonds5

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

2-(2,5-dimethyl-4-nitrophenoxy)-N'-hydroxybutanimidamide (PubChem CID 76988070) has the molecular formula C12H17N3O4 and a molecular weight of 267.29 g/mol. Its IUPAC name is 2-(2,5-dimethyl-4-nitrophenoxy)-N'-hydroxybutanimidamide.

Molecular Properties

Compound Name2-(2,5-dimethyl-4-nitrophenoxy)-N'-hydroxybutanimidamide
PubChem CID76988070
Molecular FormulaC12H17N3O4
Molecular Weight267.29 g/mol
Exact Mass267.12
IUPAC Name2-(2,5-dimethyl-4-nitrophenoxy)-N'-hydroxybutanimidamide
SMILESCCC(Oc1cc(C)c([N+](=O)[O-])cc1C)C(N)=NO
InChIInChI=1S/C12H17N3O4/c1-4-10(12(13)14-16)19-11-6-7(2)9(15(17)18)5-8(11)3/h5-6,10,16H,4H2,1-3H3,(H2,13,14)
InChIKeyLWWCZRWNAQOTQC-UHFFFAOYSA-N
XLogP2.12
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 ≤ 52.12
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

2-(2,5-difluoro-4-nitrophenoxy)-N'-hydroxybutanimidamide
CID 55217418
N'-hydroxy-2-(8-nitroquinolin-5-yl)oxybutanimidamide
CID 116525378
4-(2,5-dimethyl-4-nitrophenoxy)-N'-hydroxy-2,2-dimethylbutanimidamide
CID 77062337
4-(1-amino-1-oxobutan-2-yl)oxy-2-methyl-5-nitrobenzenesulfonyl chloride
CID 82912550
1-(2,5-dimethyl-4-nitrophenoxy)propan-2-ol
CID 65277371
methyl 3-(2,5-dimethyl-4-nitrophenoxy)-2-(methylamino)propanoate
CID 63184664
2-(2,4-dimethyl-5-nitrophenoxy)propanoic acid
CID 70074643
4-(1-amino-1-oxobutan-2-yl)oxy-3-nitrobenzoic acid
CID 62899104
2-[4-(hydroxymethyl)-2-nitrophenoxy]butanamide
CID 55132583
2-[5-(aminomethyl)-2-nitrophenoxy]butanamide
CID 62900391
ethyl 2-(5-chloro-2-nitrophenoxy)butanoate
CID 64662459
6-(2,5-dimethyl-4-nitrophenoxy)hexan-1-ol
CID 103867890

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethyl-4-nitrophenoxy)-N'-hydroxybutanimidamide?
The IUPAC name of 2-(2,5-dimethyl-4-nitrophenoxy)-N'-hydroxybutanimidamide (CID 76988070) is 2-(2,5-dimethyl-4-nitrophenoxy)-N'-hydroxybutanimidamide.
What is the SMILES notation for 2-(2,5-dimethyl-4-nitrophenoxy)-N'-hydroxybutanimidamide?
The canonical SMILES for 2-(2,5-dimethyl-4-nitrophenoxy)-N'-hydroxybutanimidamide is CCC(Oc1cc(C)c([N+](=O)[O-])cc1C)C(N)=NO.
What is the InChIKey of 2-(2,5-dimethyl-4-nitrophenoxy)-N'-hydroxybutanimidamide?
The InChIKey is LWWCZRWNAQOTQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-4-10(12(13)14-16)19-11-6-7(2)9(15(17)18)5-8(11)3/h5-6,10,16H,4H2,1-3H3,(H2,13,14).
What are the key properties of 2-(2,5-dimethyl-4-nitrophenoxy)-N'-hydroxybutanimidamide?
2-(2,5-dimethyl-4-nitrophenoxy)-N'-hydroxybutanimidamide has a molecular weight of 267.29 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethyl-4-nitrophenoxy)-N'-hydroxybutanimidamide is sourced from PubChem (CID 76988070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).