N-[1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzamide

C18H16N4O4 — CID 83286859

IUPACN-[1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzamide
SMILESCc1cccc(-c2noc(C(C)NC(=O)c3cccc([N+](=O)[O-])c3)n2)c1
InChIInChI=1S/C18H16N4O4/c1-11-5-3-6-13(9-11)16-20-18(26-21-16)12(2)19-17(23)14-7-4-8-15(10-14)22(24)25/h3-10,12H,1-2H3,(H,19,23)
InChIKeyNZBRPEZLBADMDM-UHFFFAOYSA-N
MW352.35 g/mol
LogP3.44
Rot. Bonds5

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

N-[1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzamide (PubChem CID 83286859) has the molecular formula C18H16N4O4 and a molecular weight of 352.35 g/mol. Its IUPAC name is N-[1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzamide
PubChem CID83286859
Molecular FormulaC18H16N4O4
Molecular Weight352.35 g/mol
Exact Mass352.12
IUPAC NameN-[1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzamide
SMILESCc1cccc(-c2noc(C(C)NC(=O)c3cccc([N+](=O)[O-])c3)n2)c1
InChIInChI=1S/C18H16N4O4/c1-11-5-3-6-13(9-11)16-20-18(26-21-16)12(2)19-17(23)14-7-4-8-15(10-14)22(24)25/h3-10,12H,1-2H3,(H,19,23)
InChIKeyNZBRPEZLBADMDM-UHFFFAOYSA-N
XLogP3.44
TPSA111.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 53.44
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'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzamide?
The IUPAC name of N-[1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzamide (CID 83286859) is N-[1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzamide.
What is the SMILES notation for N-[1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzamide?
The canonical SMILES for N-[1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzamide is Cc1cccc(-c2noc(C(C)NC(=O)c3cccc([N+](=O)[O-])c3)n2)c1.
What is the InChIKey of N-[1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzamide?
The InChIKey is NZBRPEZLBADMDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O4/c1-11-5-3-6-13(9-11)16-20-18(26-21-16)12(2)19-17(23)14-7-4-8-15(10-14)22(24)25/h3-10,12H,1-2H3,(H,19,23).
What are the key properties of N-[1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzamide?
N-[1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzamide has a molecular weight of 352.35 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzamide is sourced from PubChem (CID 83286859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).