2-methyl-3-nitro-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]aniline

C16H14N4O3 — CID 86913149

IUPAC2-methyl-3-nitro-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]aniline
SMILESCc1c(NCc2noc(-c3ccccc3)n2)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H14N4O3/c1-11-13(8-5-9-14(11)20(21)22)17-10-15-18-16(23-19-15)12-6-3-2-4-7-12/h2-9,17H,10H2,1H3
InChIKeyNKSPKJGTEGAOBK-UHFFFAOYSA-N
MW310.31 g/mol
LogP3.57
Rot. Bonds5

About 2-methyl-3-nitro-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]aniline

2-methyl-3-nitro-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]aniline (PubChem CID 86913149) has the molecular formula C16H14N4O3 and a molecular weight of 310.31 g/mol. Its IUPAC name is 2-methyl-3-nitro-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]aniline.

Molecular Properties

Compound Name2-methyl-3-nitro-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]aniline
PubChem CID86913149
Molecular FormulaC16H14N4O3
Molecular Weight310.31 g/mol
Exact Mass310.11
IUPAC Name2-methyl-3-nitro-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]aniline
SMILESCc1c(NCc2noc(-c3ccccc3)n2)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H14N4O3/c1-11-13(8-5-9-14(11)20(21)22)17-10-15-18-16(23-19-15)12-6-3-2-4-7-12/h2-9,17H,10H2,1H3
InChIKeyNKSPKJGTEGAOBK-UHFFFAOYSA-N
XLogP3.57
TPSA94.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 53.57
H-Bond Donors ≤ 51
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 2-methyl-3-nitro-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]aniline 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

3-chloro-2-methyl-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]aniline
CID 78829242
N-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-nitrobenzamide
CID 4297901
N-ethyl-2-methyl-3-nitroaniline
CID 43425875
2-methyl-N-[(5-methylfuran-2-yl)methyl]-3-nitroaniline
CID 43719615
2-methyl-3-nitro-N-(pyridazin-3-ylmethyl)aniline
CID 106896610
N-benzyl-2-nitro-4-(3-phenyl-1,2,4-oxadiazol-5-yl)aniline
CID 71689800
2-methyl-3-nitro-N-(pyrazin-2-ylmethyl)aniline
CID 62763058
2-methyl-3-nitro-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]aniline
CID 62472587
N-(2-methyl-3-nitrophenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)oxy]acetamide
CID 55602705
4-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-nitro-N-(2-phenylethyl)aniline
CID 46265022
N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-nitropyridin-3-amine
CID 103703201
N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-nitroaniline
CID 79578283

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-nitro-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]aniline?
The IUPAC name of 2-methyl-3-nitro-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]aniline (CID 86913149) is 2-methyl-3-nitro-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]aniline.
What is the SMILES notation for 2-methyl-3-nitro-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]aniline?
The canonical SMILES for 2-methyl-3-nitro-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]aniline is Cc1c(NCc2noc(-c3ccccc3)n2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-3-nitro-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]aniline?
The InChIKey is NKSPKJGTEGAOBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O3/c1-11-13(8-5-9-14(11)20(21)22)17-10-15-18-16(23-19-15)12-6-3-2-4-7-12/h2-9,17H,10H2,1H3.
What are the key properties of 2-methyl-3-nitro-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]aniline?
2-methyl-3-nitro-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]aniline has a molecular weight of 310.31 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-nitro-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]aniline is sourced from PubChem (CID 86913149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).