N-(2-cyanoethyl)-2-(5-fluoro-2-nitrophenoxy)-N-methylacetamide

C12H12FN3O4 — CID 2558256

IUPACN-(2-cyanoethyl)-2-(5-fluoro-2-nitrophenoxy)-N-methylacetamide
SMILESCN(CCC#N)C(=O)COc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H12FN3O4/c1-15(6-2-5-14)12(17)8-20-11-7-9(13)3-4-10(11)16(18)19/h3-4,7H,2,6,8H2,1H3
InChIKeyOJXSBLUYIAGXLY-UHFFFAOYSA-N
MW281.24 g/mol
LogP1.48
Rot. Bonds6

About N-(2-cyanoethyl)-2-(5-fluoro-2-nitrophenoxy)-N-methylacetamide

N-(2-cyanoethyl)-2-(5-fluoro-2-nitrophenoxy)-N-methylacetamide (PubChem CID 2558256) has the molecular formula C12H12FN3O4 and a molecular weight of 281.24 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-(5-fluoro-2-nitrophenoxy)-N-methylacetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-(5-fluoro-2-nitrophenoxy)-N-methylacetamide
PubChem CID2558256
Molecular FormulaC12H12FN3O4
Molecular Weight281.24 g/mol
Exact Mass281.08
IUPAC NameN-(2-cyanoethyl)-2-(5-fluoro-2-nitrophenoxy)-N-methylacetamide
SMILESCN(CCC#N)C(=O)COc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H12FN3O4/c1-15(6-2-5-14)12(17)8-20-11-7-9(13)3-4-10(11)16(18)19/h3-4,7H,2,6,8H2,1H3
InChIKeyOJXSBLUYIAGXLY-UHFFFAOYSA-N
XLogP1.48
TPSA96.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.24
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[2-(2-Nitrophenoxy)ethyl]morpholine
CID 867361
2-Propanone, 1-(2-nitrophenoxy)-
CID 79239
N-[2-(cyclohexen-1-yl)ethyl]-2-(2-nitrophenoxy)acetamide
CID 2500325
N-cyclopropyl-2-(2-nitrophenoxy)acetamide
CID 2500572
2-(5-fluoro-2-nitrophenoxy)-N-(oxolan-2-ylmethyl)acetamide
CID 4788373
1-[2-(4-Methoxy-2-nitrophenoxy)acetyl]pyrrolidin-2-one
CID 7473408
4-(3-(2-Nitrophenoxy)propyl)morpholine
CID 2232477
1-[2-(2-Nitrophenoxy)ethyl]pyrrolidine
CID 868463
1-(2-(4-Nitrophenoxy)acetyl)pyrrolidin-2-one
CID 482237
N-Isobutyl-2-(2-nitrophenoxy)acetamide
CID 2500401
2-(5-fluoro-2-nitrophenoxy)-N-(4-morpholin-4-ylphenyl)acetamide
CID 2567489
[2-(Cyclopentylamino)-2-oxoethyl] 2-(2-nitrophenoxy)acetate
CID 2570272

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-(5-fluoro-2-nitrophenoxy)-N-methylacetamide?
The IUPAC name of N-(2-cyanoethyl)-2-(5-fluoro-2-nitrophenoxy)-N-methylacetamide (CID 2558256) is N-(2-cyanoethyl)-2-(5-fluoro-2-nitrophenoxy)-N-methylacetamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-(5-fluoro-2-nitrophenoxy)-N-methylacetamide?
The canonical SMILES for N-(2-cyanoethyl)-2-(5-fluoro-2-nitrophenoxy)-N-methylacetamide is CN(CCC#N)C(=O)COc1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of N-(2-cyanoethyl)-2-(5-fluoro-2-nitrophenoxy)-N-methylacetamide?
The InChIKey is OJXSBLUYIAGXLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O4/c1-15(6-2-5-14)12(17)8-20-11-7-9(13)3-4-10(11)16(18)19/h3-4,7H,2,6,8H2,1H3.
What are the key properties of N-(2-cyanoethyl)-2-(5-fluoro-2-nitrophenoxy)-N-methylacetamide?
N-(2-cyanoethyl)-2-(5-fluoro-2-nitrophenoxy)-N-methylacetamide has a molecular weight of 281.24 g/mol, XLogP of 1.48, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-(5-fluoro-2-nitrophenoxy)-N-methylacetamide is sourced from PubChem (CID 2558256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).