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

C17H13ClN4O4 — CID 4897697

IUPACN-[2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzamide
SMILESO=C(NCCc1nc(-c2ccccc2Cl)no1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H13ClN4O4/c18-14-7-2-1-6-13(14)16-20-15(26-21-16)8-9-19-17(23)11-4-3-5-12(10-11)22(24)25/h1-7,10H,8-9H2,(H,19,23)
InChIKeyBVNRDDYOUBZRSJ-UHFFFAOYSA-N
MW372.77 g/mol
LogP3.27
Rot. Bonds6

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

N-[2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzamide (PubChem CID 4897697) has the molecular formula C17H13ClN4O4 and a molecular weight of 372.77 g/mol. Its IUPAC name is N-[2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzamide
PubChem CID4897697
Molecular FormulaC17H13ClN4O4
Molecular Weight372.77 g/mol
Exact Mass372.06
IUPAC NameN-[2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzamide
SMILESO=C(NCCc1nc(-c2ccccc2Cl)no1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H13ClN4O4/c18-14-7-2-1-6-13(14)16-20-15(26-21-16)8-9-19-17(23)11-4-3-5-12(10-11)22(24)25/h1-7,10H,8-9H2,(H,19,23)
InChIKeyBVNRDDYOUBZRSJ-UHFFFAOYSA-N
XLogP3.27
TPSA111.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.77
LogP ≤ 53.27
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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Related Compounds

N-[2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-methylbenzamide
CID 110323931
N-[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzamide
CID 51064745
N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-nitrobenzamide
CID 99995009
N-[2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3,4-difluorobenzamide
CID 110323952
3-fluoro-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 83290151
N-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzamide
CID 83290008
N-[2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3,4,5-trimethoxybenzamide
CID 4896075
N-[2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methoxyacetamide
CID 4969886
N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzamide
CID 99994996
3-fluoro-N-[2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 110323620
N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]benzamide
CID 91635012
N-[2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-phenoxyacetamide
CID 4974894

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzamide?
The IUPAC name of N-[2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzamide (CID 4897697) is N-[2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzamide.
What is the SMILES notation for N-[2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzamide?
The canonical SMILES for N-[2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzamide is O=C(NCCc1nc(-c2ccccc2Cl)no1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzamide?
The InChIKey is BVNRDDYOUBZRSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4O4/c18-14-7-2-1-6-13(14)16-20-15(26-21-16)8-9-19-17(23)11-4-3-5-12(10-11)22(24)25/h1-7,10H,8-9H2,(H,19,23).
What are the key properties of N-[2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzamide?
N-[2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzamide has a molecular weight of 372.77 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzamide is sourced from PubChem (CID 4897697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).