N-(cyanomethyl)-2-(2-formyl-4-nitrophenoxy)-N-phenylacetamide

C17H13N3O5 — CID 38925953

IUPACN-(cyanomethyl)-2-(2-formyl-4-nitrophenoxy)-N-phenylacetamide
SMILESN#CCN(C(=O)COc1ccc([N+](=O)[O-])cc1C=O)c1ccccc1
InChIInChI=1S/C17H13N3O5/c18-8-9-19(14-4-2-1-3-5-14)17(22)12-25-16-7-6-15(20(23)24)10-13(16)11-21/h1-7,10-11H,9,12H2
InChIKeyWKEIJPBKYSXMCW-UHFFFAOYSA-N
MW339.31 g/mol
LogP2.34
Rot. Bonds7

About N-(cyanomethyl)-2-(2-formyl-4-nitrophenoxy)-N-phenylacetamide

N-(cyanomethyl)-2-(2-formyl-4-nitrophenoxy)-N-phenylacetamide (PubChem CID 38925953) has the molecular formula C17H13N3O5 and a molecular weight of 339.31 g/mol. Its IUPAC name is N-(cyanomethyl)-2-(2-formyl-4-nitrophenoxy)-N-phenylacetamide.

Molecular Properties

Compound NameN-(cyanomethyl)-2-(2-formyl-4-nitrophenoxy)-N-phenylacetamide
PubChem CID38925953
Molecular FormulaC17H13N3O5
Molecular Weight339.31 g/mol
Exact Mass339.09
IUPAC NameN-(cyanomethyl)-2-(2-formyl-4-nitrophenoxy)-N-phenylacetamide
SMILESN#CCN(C(=O)COc1ccc([N+](=O)[O-])cc1C=O)c1ccccc1
InChIInChI=1S/C17H13N3O5/c18-8-9-19(14-4-2-1-3-5-14)17(22)12-25-16-7-6-15(20(23)24)10-13(16)11-21/h1-7,10-11H,9,12H2
InChIKeyWKEIJPBKYSXMCW-UHFFFAOYSA-N
XLogP2.34
TPSA113.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.31
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-(cyanomethyl)-2-(2-formylphenoxy)-N-phenylacetamide
CID 30834008
N-(cyanomethyl)-2-(4-methyl-2-nitrophenoxy)-N-phenylacetamide
CID 8564308
N-(cyanomethyl)-2-(1-formylnaphthalen-2-yl)oxy-N-phenylacetamide
CID 38899195
N-benzyl-2-(2-formyl-4-nitrophenoxy)-N-(2-methoxyethyl)acetamide
CID 8808868
N-(1,3-benzothiazol-2-ylmethyl)-2-(2-formyl-4-nitrophenoxy)-N-methylacetamide
CID 8808890
4-(2-formyl-4-nitrophenoxy)butanenitrile
CID 43471249
2-(4-bromo-2-formylphenoxy)-N-methyl-N-(4-nitrophenyl)acetamide
CID 24569426
5-nitro-2-(3-phenoxypropoxy)benzaldehyde
CID 60602345
N-ethyl-2-[2-(4-methoxyphenyl)-4-nitrophenoxy]-N-phenylacetamide
CID 8700691
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-nitrobenzoate
CID 2351836
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8654143
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 8628170

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-2-(2-formyl-4-nitrophenoxy)-N-phenylacetamide?
The IUPAC name of N-(cyanomethyl)-2-(2-formyl-4-nitrophenoxy)-N-phenylacetamide (CID 38925953) is N-(cyanomethyl)-2-(2-formyl-4-nitrophenoxy)-N-phenylacetamide.
What is the SMILES notation for N-(cyanomethyl)-2-(2-formyl-4-nitrophenoxy)-N-phenylacetamide?
The canonical SMILES for N-(cyanomethyl)-2-(2-formyl-4-nitrophenoxy)-N-phenylacetamide is N#CCN(C(=O)COc1ccc([N+](=O)[O-])cc1C=O)c1ccccc1.
What is the InChIKey of N-(cyanomethyl)-2-(2-formyl-4-nitrophenoxy)-N-phenylacetamide?
The InChIKey is WKEIJPBKYSXMCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O5/c18-8-9-19(14-4-2-1-3-5-14)17(22)12-25-16-7-6-15(20(23)24)10-13(16)11-21/h1-7,10-11H,9,12H2.
What are the key properties of N-(cyanomethyl)-2-(2-formyl-4-nitrophenoxy)-N-phenylacetamide?
N-(cyanomethyl)-2-(2-formyl-4-nitrophenoxy)-N-phenylacetamide has a molecular weight of 339.31 g/mol, XLogP of 2.34, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-2-(2-formyl-4-nitrophenoxy)-N-phenylacetamide is sourced from PubChem (CID 38925953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).