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

C18H14N4O6 — CID 83290008

IUPACN-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzamide
SMILESO=C(NCCc1nc(-c2ccc3c(c2)OCO3)no1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H14N4O6/c23-18(12-2-1-3-13(8-12)22(24)25)19-7-6-16-20-17(21-28-16)11-4-5-14-15(9-11)27-10-26-14/h1-5,8-9H,6-7,10H2,(H,19,23)
InChIKeyFVKHEKDKZLPJEV-UHFFFAOYSA-N
MW382.33 g/mol
LogP2.35
Rot. Bonds6

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

N-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzamide (PubChem CID 83290008) has the molecular formula C18H14N4O6 and a molecular weight of 382.33 g/mol. Its IUPAC name is N-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzamide
PubChem CID83290008
Molecular FormulaC18H14N4O6
Molecular Weight382.33 g/mol
Exact Mass382.09
IUPAC NameN-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzamide
SMILESO=C(NCCc1nc(-c2ccc3c(c2)OCO3)no1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H14N4O6/c23-18(12-2-1-3-13(8-12)22(24)25)19-7-6-16-20-17(21-28-16)11-4-5-14-15(9-11)27-10-26-14/h1-5,8-9H,6-7,10H2,(H,19,23)
InChIKeyFVKHEKDKZLPJEV-UHFFFAOYSA-N
XLogP2.35
TPSA129.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.33
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzamide
CID 83290011
N-[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzamide
CID 51064745
3-fluoro-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 83290151
N-[2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzamide
CID 4897697
3-(1,3-benzodioxol-5-yl)-N-[2-[(3-fluorobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083342
N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]benzamide
CID 91635012
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(3-nitrophenyl)acetamide
CID 86060341
5-(3-nitrophenyl)-1,3-benzodioxole
CID 71197366
N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethyl]-3-nitrobenzamide
CID 7216589
N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 2231244
4-methyl-N-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 110323732
N-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitro-N-(2-phenylethyl)benzamide
CID 83286824

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzamide?
The IUPAC name of N-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzamide (CID 83290008) is N-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzamide.
What is the SMILES notation for N-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzamide?
The canonical SMILES for N-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzamide is O=C(NCCc1nc(-c2ccc3c(c2)OCO3)no1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzamide?
The InChIKey is FVKHEKDKZLPJEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O6/c23-18(12-2-1-3-13(8-12)22(24)25)19-7-6-16-20-17(21-28-16)11-4-5-14-15(9-11)27-10-26-14/h1-5,8-9H,6-7,10H2,(H,19,23).
What are the key properties of N-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzamide?
N-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzamide has a molecular weight of 382.33 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzamide is sourced from PubChem (CID 83290008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).