N-(1-cyano-1-cyclopropylethyl)-2-(2-methyl-3-nitrophenoxy)acetamide

C15H17N3O4 — CID 47058585

IUPACN-(1-cyano-1-cyclopropylethyl)-2-(2-methyl-3-nitrophenoxy)acetamide
SMILESCc1c(OCC(=O)NC(C)(C#N)C2CC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H17N3O4/c1-10-12(18(20)21)4-3-5-13(10)22-8-14(19)17-15(2,9-16)11-6-7-11/h3-5,11H,6-8H2,1-2H3,(H,17,19)
InChIKeyZUIHMTMIJDMYOS-UHFFFAOYSA-N
MW303.32 g/mol
LogP2.09
Rot. Bonds6

About N-(1-cyano-1-cyclopropylethyl)-2-(2-methyl-3-nitrophenoxy)acetamide

N-(1-cyano-1-cyclopropylethyl)-2-(2-methyl-3-nitrophenoxy)acetamide (PubChem CID 47058585) has the molecular formula C15H17N3O4 and a molecular weight of 303.32 g/mol. Its IUPAC name is N-(1-cyano-1-cyclopropylethyl)-2-(2-methyl-3-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-(1-cyano-1-cyclopropylethyl)-2-(2-methyl-3-nitrophenoxy)acetamide
PubChem CID47058585
Molecular FormulaC15H17N3O4
Molecular Weight303.32 g/mol
Exact Mass303.12
IUPAC NameN-(1-cyano-1-cyclopropylethyl)-2-(2-methyl-3-nitrophenoxy)acetamide
SMILESCc1c(OCC(=O)NC(C)(C#N)C2CC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H17N3O4/c1-10-12(18(20)21)4-3-5-13(10)22-8-14(19)17-15(2,9-16)11-6-7-11/h3-5,11H,6-8H2,1-2H3,(H,17,19)
InChIKeyZUIHMTMIJDMYOS-UHFFFAOYSA-N
XLogP2.09
TPSA105.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 52.09
H-Bond Donors ≤ 51
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

N-[(1S)-1-cyano-1-cyclopropylethyl]-2-(3-nitrophenoxy)acetamide
CID 7865319
N-(1-cyano-1-cyclopropylethyl)-2-[4-nitro-2-(trifluoromethyl)phenoxy]acetamide
CID 47771874
2-(2-acetylphenoxy)-N-[(1R)-1-cyano-1-cyclopropylethyl]acetamide
CID 7859288
2-(2-acetylphenoxy)-N-[(1S)-1-cyano-1-cyclopropylethyl]acetamide
CID 7859290
2-(2-bromo-4-fluorophenoxy)-N-(1-cyano-1-cyclopropylethyl)acetamide
CID 47004249
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 7851956
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-bromo-3-nitrobenzoate
CID 7726040
2-(2-methyl-3-nitrophenoxy)acetamide
CID 47214184
N-[(1S)-1-cyano-1-cyclopropylethyl]-2-(3-propan-2-ylphenoxy)acetamide
CID 95168877
2,2-dimethyl-3-(2-methyl-3-nitrophenoxy)propanoic acid
CID 79622273
2,2-dimethyl-5-(2-methyl-3-nitrophenoxy)pentanenitrile
CID 65257329
2-(4-acetamidophenoxy)-N-[(1S)-1-cyano-1-cyclopropylethyl]acetamide
CID 7203447

Frequently Asked Questions

What is the IUPAC name of N-(1-cyano-1-cyclopropylethyl)-2-(2-methyl-3-nitrophenoxy)acetamide?
The IUPAC name of N-(1-cyano-1-cyclopropylethyl)-2-(2-methyl-3-nitrophenoxy)acetamide (CID 47058585) is N-(1-cyano-1-cyclopropylethyl)-2-(2-methyl-3-nitrophenoxy)acetamide.
What is the SMILES notation for N-(1-cyano-1-cyclopropylethyl)-2-(2-methyl-3-nitrophenoxy)acetamide?
The canonical SMILES for N-(1-cyano-1-cyclopropylethyl)-2-(2-methyl-3-nitrophenoxy)acetamide is Cc1c(OCC(=O)NC(C)(C#N)C2CC2)cccc1[N+](=O)[O-].
What is the InChIKey of N-(1-cyano-1-cyclopropylethyl)-2-(2-methyl-3-nitrophenoxy)acetamide?
The InChIKey is ZUIHMTMIJDMYOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4/c1-10-12(18(20)21)4-3-5-13(10)22-8-14(19)17-15(2,9-16)11-6-7-11/h3-5,11H,6-8H2,1-2H3,(H,17,19).
What are the key properties of N-(1-cyano-1-cyclopropylethyl)-2-(2-methyl-3-nitrophenoxy)acetamide?
N-(1-cyano-1-cyclopropylethyl)-2-(2-methyl-3-nitrophenoxy)acetamide has a molecular weight of 303.32 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyano-1-cyclopropylethyl)-2-(2-methyl-3-nitrophenoxy)acetamide is sourced from PubChem (CID 47058585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).