N-(2-cyanoethyl)-2-(4-methoxy-3-nitrophenoxy)-N-methylacetamide

C13H15N3O5 — CID 103201685

IUPACN-(2-cyanoethyl)-2-(4-methoxy-3-nitrophenoxy)-N-methylacetamide
SMILESCOc1ccc(OCC(=O)N(C)CCC#N)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O5/c1-15(7-3-6-14)13(17)9-21-10-4-5-12(20-2)11(8-10)16(18)19/h4-5,8H,3,7,9H2,1-2H3
InChIKeyIBJFZNIFDVHALT-UHFFFAOYSA-N
MW293.28 g/mol
LogP1.35
Rot. Bonds7

About N-(2-cyanoethyl)-2-(4-methoxy-3-nitrophenoxy)-N-methylacetamide

N-(2-cyanoethyl)-2-(4-methoxy-3-nitrophenoxy)-N-methylacetamide (PubChem CID 103201685) has the molecular formula C13H15N3O5 and a molecular weight of 293.28 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-(4-methoxy-3-nitrophenoxy)-N-methylacetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-(4-methoxy-3-nitrophenoxy)-N-methylacetamide
PubChem CID103201685
Molecular FormulaC13H15N3O5
Molecular Weight293.28 g/mol
Exact Mass293.10
IUPAC NameN-(2-cyanoethyl)-2-(4-methoxy-3-nitrophenoxy)-N-methylacetamide
SMILESCOc1ccc(OCC(=O)N(C)CCC#N)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O5/c1-15(7-3-6-14)13(17)9-21-10-4-5-12(20-2)11(8-10)16(18)19/h4-5,8H,3,7,9H2,1-2H3
InChIKeyIBJFZNIFDVHALT-UHFFFAOYSA-N
XLogP1.35
TPSA105.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-(2-cyanoethyl)-2-(4-methoxy-3-nitrophenoxy)-N-methylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-cyanoethyl)-N-ethyl-2-(4-methoxy-2-nitrophenoxy)acetamide
CID 87018691
N,N-bis(2-cyanoethyl)-2-(3-methyl-4-nitrophenoxy)acetamide
CID 31880497
N-(2-cyanoethyl)-2-[4-(hydroxymethyl)phenoxy]-N-methylacetamide
CID 60645385
N-benzyl-2-(3-methoxy-4-nitrophenoxy)-N-methylacetamide
CID 48845505
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-nitrobenzoate
CID 7864442
2-(4-chloro-2-nitrophenoxy)-N,N-bis(2-cyanoethyl)acetamide
CID 38930573
N-(2-cyanoethyl)-N-methyl-2-[4-(trifluoromethyl)phenoxy]acetamide
CID 43213636
N-(2-cyanoethyl)-2-methoxy-N-methyl-4-nitrobenzamide
CID 104783369
N-(2-cyanoethyl)-2-(2,4-dichlorophenoxy)-N-methylacetamide
CID 43213478
1-cyclohexyl-2-(4-methoxy-3-nitrophenoxy)ethanone
CID 103201857
N-(2-cyanoethyl)-N-methyl-2-(3-methylsulfonylphenoxy)acetamide
CID 43803923
3-[ethyl-[(4-methoxy-3-nitrophenyl)methyl]amino]propanenitrile
CID 54993014

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-(4-methoxy-3-nitrophenoxy)-N-methylacetamide?
The IUPAC name of N-(2-cyanoethyl)-2-(4-methoxy-3-nitrophenoxy)-N-methylacetamide (CID 103201685) is N-(2-cyanoethyl)-2-(4-methoxy-3-nitrophenoxy)-N-methylacetamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-(4-methoxy-3-nitrophenoxy)-N-methylacetamide?
The canonical SMILES for N-(2-cyanoethyl)-2-(4-methoxy-3-nitrophenoxy)-N-methylacetamide is COc1ccc(OCC(=O)N(C)CCC#N)cc1[N+](=O)[O-].
What is the InChIKey of N-(2-cyanoethyl)-2-(4-methoxy-3-nitrophenoxy)-N-methylacetamide?
The InChIKey is IBJFZNIFDVHALT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O5/c1-15(7-3-6-14)13(17)9-21-10-4-5-12(20-2)11(8-10)16(18)19/h4-5,8H,3,7,9H2,1-2H3.
What are the key properties of N-(2-cyanoethyl)-2-(4-methoxy-3-nitrophenoxy)-N-methylacetamide?
N-(2-cyanoethyl)-2-(4-methoxy-3-nitrophenoxy)-N-methylacetamide has a molecular weight of 293.28 g/mol, XLogP of 1.35, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-(4-methoxy-3-nitrophenoxy)-N-methylacetamide is sourced from PubChem (CID 103201685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).