N-ethyl-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline

C17H16N4O4 — CID 46264912

IUPACN-ethyl-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline
SMILESCCNc1ccc(-c2nc(-c3ccc(OC)cc3)no2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H16N4O4/c1-3-18-14-9-6-12(10-15(14)21(22)23)17-19-16(20-25-17)11-4-7-13(24-2)8-5-11/h4-10,18H,3H2,1-2H3
InChIKeyJBAAMXLAMMNRAE-UHFFFAOYSA-N
MW340.34 g/mol
LogP3.75
Rot. Bonds6

About N-ethyl-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline

N-ethyl-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline (PubChem CID 46264912) has the molecular formula C17H16N4O4 and a molecular weight of 340.34 g/mol. Its IUPAC name is N-ethyl-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline.

Molecular Properties

Compound NameN-ethyl-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline
PubChem CID46264912
Molecular FormulaC17H16N4O4
Molecular Weight340.34 g/mol
Exact Mass340.12
IUPAC NameN-ethyl-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline
SMILESCCNc1ccc(-c2nc(-c3ccc(OC)cc3)no2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H16N4O4/c1-3-18-14-9-6-12(10-15(14)21(22)23)17-19-16(20-25-17)11-4-7-13(24-2)8-5-11/h4-10,18H,3H2,1-2H3
InChIKeyJBAAMXLAMMNRAE-UHFFFAOYSA-N
XLogP3.75
TPSA103.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-benzyl-2-nitro-4-(3-phenyl-1,2,4-oxadiazol-5-yl)aniline
CID 71689800
4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-nitro-N-propylaniline
CID 46264875
3-(4-methoxyphenyl)-5-(3-nitrophenyl)-1,2,4-oxadiazole
CID 883697
N-ethyl-2-nitro-4-pyrimidin-2-ylaniline
CID 174375978
N-benzyl-4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline
CID 71689802
5-(4-chloro-3-nitrophenyl)-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
CID 8895254
5-[4-[(4-methoxyphenoxy)methyl]phenyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 19330837
3-(4-ethoxyphenyl)-5-(3-nitrophenyl)-1,2,4-oxadiazole
CID 46052852
4-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-nitro-N-(2-phenylethyl)aniline
CID 46265022
N-ethyl-N-[(4-methoxyphenyl)methyl]-2-nitro-4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)aniline
CID 46264983
3-(3-methoxyphenyl)-5-(4-nitrophenyl)-1,2,4-oxadiazole
CID 2983228
4-chloro-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzamide
CID 8836793

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline?
The IUPAC name of N-ethyl-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline (CID 46264912) is N-ethyl-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline.
What is the SMILES notation for N-ethyl-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline?
The canonical SMILES for N-ethyl-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline is CCNc1ccc(-c2nc(-c3ccc(OC)cc3)no2)cc1[N+](=O)[O-].
What is the InChIKey of N-ethyl-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline?
The InChIKey is JBAAMXLAMMNRAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O4/c1-3-18-14-9-6-12(10-15(14)21(22)23)17-19-16(20-25-17)11-4-7-13(24-2)8-5-11/h4-10,18H,3H2,1-2H3.
What are the key properties of N-ethyl-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline?
N-ethyl-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline has a molecular weight of 340.34 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline is sourced from PubChem (CID 46264912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).