N-(cyanomethyl)-2-(3-fluoro-4-nitrophenoxy)acetamide

C10H8FN3O4 — CID 78989504

IUPACN-(cyanomethyl)-2-(3-fluoro-4-nitrophenoxy)acetamide
SMILESN#CCNC(=O)COc1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C10H8FN3O4/c11-8-5-7(1-2-9(8)14(16)17)18-6-10(15)13-4-3-12/h1-2,5H,4,6H2,(H,13,15)
InChIKeyUMOOUMUSYPYABF-UHFFFAOYSA-N
MW253.19 g/mol
LogP0.75
Rot. Bonds5

About N-(cyanomethyl)-2-(3-fluoro-4-nitrophenoxy)acetamide

N-(cyanomethyl)-2-(3-fluoro-4-nitrophenoxy)acetamide (PubChem CID 78989504) has the molecular formula C10H8FN3O4 and a molecular weight of 253.19 g/mol. Its IUPAC name is N-(cyanomethyl)-2-(3-fluoro-4-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-(cyanomethyl)-2-(3-fluoro-4-nitrophenoxy)acetamide
PubChem CID78989504
Molecular FormulaC10H8FN3O4
Molecular Weight253.19 g/mol
Exact Mass253.05
IUPAC NameN-(cyanomethyl)-2-(3-fluoro-4-nitrophenoxy)acetamide
SMILESN#CCNC(=O)COc1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C10H8FN3O4/c11-8-5-7(1-2-9(8)14(16)17)18-6-10(15)13-4-3-12/h1-2,5H,4,6H2,(H,13,15)
InChIKeyUMOOUMUSYPYABF-UHFFFAOYSA-N
XLogP0.75
TPSA105.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.19
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-aminoethyl)-2-(3-fluoro-4-nitrophenoxy)acetamide;hydrochloride
CID 119384116
2-(3-fluoro-4-nitrophenoxy)-N-[2-(methylamino)propyl]acetamide;hydrochloride
CID 120829431
4-[2-(cyanomethylamino)-2-oxoethoxy]-2-fluorobenzoic acid
CID 107675288
N-(1-amino-2-methylpropan-2-yl)-2-(3-fluoro-4-nitrophenoxy)acetamide
CID 119523608
N-butan-2-yl-2-(3-fluoro-4-nitrophenoxy)acetamide
CID 47449672
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-(3-fluoro-4-nitrophenoxy)acetamide;hydrochloride
CID 119526498
4-[(Z)-3-chloro-2-methylprop-2-enoxy]-2-fluoro-1-nitrobenzene
CID 106440888
2-(3-fluoro-4-nitrophenoxy)-N-[(4-hydroxypyrrolidin-3-yl)methyl]acetamide;hydrochloride
CID 120946560
(E)-4-(3-fluoro-4-nitrophenoxy)-3-methylbut-2-enoic acid
CID 55236912
N-(cyanomethyl)-2-naphthalen-2-yloxyacetamide
CID 51103110
N-[1-(aminomethyl)cyclopentyl]-2-(3-fluoro-4-nitrophenoxy)acetamide
CID 119567004
1-cyclopropyl-2-(3-fluoro-4-nitrophenoxy)ethanone
CID 63904794

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-2-(3-fluoro-4-nitrophenoxy)acetamide?
The IUPAC name of N-(cyanomethyl)-2-(3-fluoro-4-nitrophenoxy)acetamide (CID 78989504) is N-(cyanomethyl)-2-(3-fluoro-4-nitrophenoxy)acetamide.
What is the SMILES notation for N-(cyanomethyl)-2-(3-fluoro-4-nitrophenoxy)acetamide?
The canonical SMILES for N-(cyanomethyl)-2-(3-fluoro-4-nitrophenoxy)acetamide is N#CCNC(=O)COc1ccc([N+](=O)[O-])c(F)c1.
What is the InChIKey of N-(cyanomethyl)-2-(3-fluoro-4-nitrophenoxy)acetamide?
The InChIKey is UMOOUMUSYPYABF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FN3O4/c11-8-5-7(1-2-9(8)14(16)17)18-6-10(15)13-4-3-12/h1-2,5H,4,6H2,(H,13,15).
What are the key properties of N-(cyanomethyl)-2-(3-fluoro-4-nitrophenoxy)acetamide?
N-(cyanomethyl)-2-(3-fluoro-4-nitrophenoxy)acetamide has a molecular weight of 253.19 g/mol, XLogP of 0.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-2-(3-fluoro-4-nitrophenoxy)acetamide is sourced from PubChem (CID 78989504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).