3-(4-ethyl-2-nitrophenoxy)-N'-hydroxypropanimidamide

C11H15N3O4 — CID 77022770

IUPAC3-(4-ethyl-2-nitrophenoxy)-N'-hydroxypropanimidamide
SMILESCCc1ccc(OCCC(N)=NO)c([N+](=O)[O-])c1
InChIInChI=1S/C11H15N3O4/c1-2-8-3-4-10(9(7-8)14(16)17)18-6-5-11(12)13-15/h3-4,7,15H,2,5-6H2,1H3,(H2,12,13)
InChIKeyDRKRCLRZJYWWSL-UHFFFAOYSA-N
MW253.26 g/mol
LogP1.67
Rot. Bonds6

About 3-(4-ethyl-2-nitrophenoxy)-N'-hydroxypropanimidamide

3-(4-ethyl-2-nitrophenoxy)-N'-hydroxypropanimidamide (PubChem CID 77022770) has the molecular formula C11H15N3O4 and a molecular weight of 253.26 g/mol. Its IUPAC name is 3-(4-ethyl-2-nitrophenoxy)-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name3-(4-ethyl-2-nitrophenoxy)-N'-hydroxypropanimidamide
PubChem CID77022770
Molecular FormulaC11H15N3O4
Molecular Weight253.26 g/mol
Exact Mass253.11
IUPAC Name3-(4-ethyl-2-nitrophenoxy)-N'-hydroxypropanimidamide
SMILESCCc1ccc(OCCC(N)=NO)c([N+](=O)[O-])c1
InChIInChI=1S/C11H15N3O4/c1-2-8-3-4-10(9(7-8)14(16)17)18-6-5-11(12)13-15/h3-4,7,15H,2,5-6H2,1H3,(H2,12,13)
InChIKeyDRKRCLRZJYWWSL-UHFFFAOYSA-N
XLogP1.67
TPSA110.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 51.67
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-5-(4-methyl-2-nitrophenoxy)pentanimidamide
CID 109374785
4-ethyl-1-(2-methoxyethoxy)-2-nitrobenzene
CID 56791150
5-(4-fluoro-2-nitrophenoxy)-N'-hydroxypentanimidamide
CID 55068583
4-ethyl-2-nitro-1-pent-4-ynoxybenzene
CID 112548324
3-(2,5-difluoro-4-nitrophenoxy)-N'-hydroxypropanimidamide
CID 77002379
1-(4-ethyl-2-nitrophenoxy)propan-2-amine
CID 102689380
4-(4-ethyl-2-nitrophenoxy)-2,2-dimethylbutanenitrile
CID 65256820
4-ethyl-1-[(4-iodophenyl)methoxy]-2-nitrobenzene
CID 65490146
3-(3-chloro-4-nitrophenoxy)-N'-hydroxypropanimidamide
CID 55035416
4-(2-fluoroethoxy)-N'-hydroxy-3-nitrobenzenecarboximidamide
CID 80695376
4-(2-ethoxyethoxy)-N'-hydroxy-3-nitrobenzenecarboximidamide
CID 76922536
N-[(3-nitro-4-propoxyphenyl)methyl]ethanamine
CID 43277766

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethyl-2-nitrophenoxy)-N'-hydroxypropanimidamide?
The IUPAC name of 3-(4-ethyl-2-nitrophenoxy)-N'-hydroxypropanimidamide (CID 77022770) is 3-(4-ethyl-2-nitrophenoxy)-N'-hydroxypropanimidamide.
What is the SMILES notation for 3-(4-ethyl-2-nitrophenoxy)-N'-hydroxypropanimidamide?
The canonical SMILES for 3-(4-ethyl-2-nitrophenoxy)-N'-hydroxypropanimidamide is CCc1ccc(OCCC(N)=NO)c([N+](=O)[O-])c1.
What is the InChIKey of 3-(4-ethyl-2-nitrophenoxy)-N'-hydroxypropanimidamide?
The InChIKey is DRKRCLRZJYWWSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O4/c1-2-8-3-4-10(9(7-8)14(16)17)18-6-5-11(12)13-15/h3-4,7,15H,2,5-6H2,1H3,(H2,12,13).
What are the key properties of 3-(4-ethyl-2-nitrophenoxy)-N'-hydroxypropanimidamide?
3-(4-ethyl-2-nitrophenoxy)-N'-hydroxypropanimidamide has a molecular weight of 253.26 g/mol, XLogP of 1.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethyl-2-nitrophenoxy)-N'-hydroxypropanimidamide is sourced from PubChem (CID 77022770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).