4-(2,4-dimethyl-6-nitrophenoxy)-N'-hydroxybutanimidamide

C12H17N3O4 — CID 55037393

IUPAC4-(2,4-dimethyl-6-nitrophenoxy)-N'-hydroxybutanimidamide
SMILESCc1cc(C)c(OCCC/C(N)=N/O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H17N3O4/c1-8-6-9(2)12(10(7-8)15(17)18)19-5-3-4-11(13)14-16/h6-7,16H,3-5H2,1-2H3,(H2,13,14)
InChIKeyYAFAGTCDPJAELP-UHFFFAOYSA-N
MW267.29 g/mol
LogP2.12
Rot. Bonds6

About 4-(2,4-dimethyl-6-nitrophenoxy)-N'-hydroxybutanimidamide

4-(2,4-dimethyl-6-nitrophenoxy)-N'-hydroxybutanimidamide (PubChem CID 55037393) has the molecular formula C12H17N3O4 and a molecular weight of 267.29 g/mol. Its IUPAC name is 4-(2,4-dimethyl-6-nitrophenoxy)-N'-hydroxybutanimidamide.

Molecular Properties

Compound Name4-(2,4-dimethyl-6-nitrophenoxy)-N'-hydroxybutanimidamide
PubChem CID55037393
Molecular FormulaC12H17N3O4
Molecular Weight267.29 g/mol
Exact Mass267.12
IUPAC Name4-(2,4-dimethyl-6-nitrophenoxy)-N'-hydroxybutanimidamide
SMILESCc1cc(C)c(OCCC/C(N)=N/O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H17N3O4/c1-8-6-9(2)12(10(7-8)15(17)18)19-5-3-4-11(13)14-16/h6-7,16H,3-5H2,1-2H3,(H2,13,14)
InChIKeyYAFAGTCDPJAELP-UHFFFAOYSA-N
XLogP2.12
TPSA110.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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'}

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Related Compounds

5-(2,4-dimethyl-6-nitrophenoxy)pentanimidamide
CID 62099014
3-(2,4-dimethyl-6-nitrophenoxy)propanimidamide
CID 62099013
N'-hydroxy-5-(4-methyl-2-nitrophenoxy)pentanimidamide
CID 109374785
1-amino-3-(2,4-dimethyl-6-nitrophenoxy)propan-2-ol
CID 59762030
4-(2,4-dimethyl-6-nitrophenoxy)-2,2-dimethylbutanimidamide
CID 65251788
N'-hydroxy-5-(2-methyl-5-nitrophenoxy)pentanimidamide
CID 109374777
2-amino-6-(2,4-dimethyl-6-nitrophenoxy)-2-methylhexanenitrile
CID 62097689
1-(2,4-dimethyl-6-nitrophenoxy)-3,3-dimethylbutan-2-one
CID 55021233
5-(4-bromo-2-methyl-6-nitrophenoxy)pentan-2-one
CID 79844964
1-(2,4-dimethyl-6-nitrophenoxy)-3-methoxypropan-2-one
CID 107508134
2-(2,2-dimethoxyethoxy)-1,5-dimethyl-3-nitrobenzene
CID 66220832
N'-hydroxy-4-(2-methoxy-4-nitrophenoxy)butanimidamide
CID 55036254

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethyl-6-nitrophenoxy)-N'-hydroxybutanimidamide?
The IUPAC name of 4-(2,4-dimethyl-6-nitrophenoxy)-N'-hydroxybutanimidamide (CID 55037393) is 4-(2,4-dimethyl-6-nitrophenoxy)-N'-hydroxybutanimidamide.
What is the SMILES notation for 4-(2,4-dimethyl-6-nitrophenoxy)-N'-hydroxybutanimidamide?
The canonical SMILES for 4-(2,4-dimethyl-6-nitrophenoxy)-N'-hydroxybutanimidamide is Cc1cc(C)c(OCCC/C(N)=N/O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(2,4-dimethyl-6-nitrophenoxy)-N'-hydroxybutanimidamide?
The InChIKey is YAFAGTCDPJAELP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-8-6-9(2)12(10(7-8)15(17)18)19-5-3-4-11(13)14-16/h6-7,16H,3-5H2,1-2H3,(H2,13,14).
What are the key properties of 4-(2,4-dimethyl-6-nitrophenoxy)-N'-hydroxybutanimidamide?
4-(2,4-dimethyl-6-nitrophenoxy)-N'-hydroxybutanimidamide has a molecular weight of 267.29 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethyl-6-nitrophenoxy)-N'-hydroxybutanimidamide is sourced from PubChem (CID 55037393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).