4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-nitrophenyl)butanamide

C18H15ClN4O4 — CID 2979926

IUPAC4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-nitrophenyl)butanamide
SMILESO=C(CCCc1nc(-c2ccccc2Cl)no1)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H15ClN4O4/c19-13-7-2-1-6-12(13)18-21-17(27-22-18)11-5-10-16(24)20-14-8-3-4-9-15(14)23(25)26/h1-4,6-9H,5,10-11H2,(H,20,24)
InChIKeyGSEXQVXATYSCPO-UHFFFAOYSA-N
MW386.80 g/mol
LogP4.26
Rot. Bonds7

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

4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-nitrophenyl)butanamide (PubChem CID 2979926) has the molecular formula C18H15ClN4O4 and a molecular weight of 386.80 g/mol. Its IUPAC name is 4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-nitrophenyl)butanamide.

Molecular Properties

Compound Name4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-nitrophenyl)butanamide
PubChem CID2979926
Molecular FormulaC18H15ClN4O4
Molecular Weight386.80 g/mol
Exact Mass386.08
IUPAC Name4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-nitrophenyl)butanamide
SMILESO=C(CCCc1nc(-c2ccccc2Cl)no1)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H15ClN4O4/c19-13-7-2-1-6-12(13)18-21-17(27-22-18)11-5-10-16(24)20-14-8-3-4-9-15(14)23(25)26/h1-4,6-9H,5,10-11H2,(H,20,24)
InChIKeyGSEXQVXATYSCPO-UHFFFAOYSA-N
XLogP4.26
TPSA111.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.80
LogP ≤ 54.26
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

4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(tetrazolidin-5-yl)butanamide
CID 73376599
3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(2-nitrophenyl)propanamide
CID 3485886
3-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2,4-difluorophenyl)propanamide
CID 100757698
3-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(4-fluorophenyl)propanamide
CID 17101530
4-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63344930
N'-(2-nitrophenyl)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanehydrazide
CID 39969408
5-chloro-N-(2-nitrophenyl)pentanamide
CID 43699352
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(4-fluoro-3-nitrophenyl)butanamide
CID 38701413
N,N'-bis(2-nitrophenyl)propanediamide
CID 3819304
N-(3-chloro-4-fluorophenyl)-3-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 100757710
N-[2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzamide
CID 4897697
N-(2-ethoxyphenyl)-4-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanamide
CID 3160360

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-nitrophenyl)butanamide?
The IUPAC name of 4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-nitrophenyl)butanamide (CID 2979926) is 4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-nitrophenyl)butanamide.
What is the SMILES notation for 4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-nitrophenyl)butanamide?
The canonical SMILES for 4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-nitrophenyl)butanamide is O=C(CCCc1nc(-c2ccccc2Cl)no1)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of 4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-nitrophenyl)butanamide?
The InChIKey is GSEXQVXATYSCPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O4/c19-13-7-2-1-6-12(13)18-21-17(27-22-18)11-5-10-16(24)20-14-8-3-4-9-15(14)23(25)26/h1-4,6-9H,5,10-11H2,(H,20,24).
What are the key properties of 4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-nitrophenyl)butanamide?
4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-nitrophenyl)butanamide has a molecular weight of 386.80 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-nitrophenyl)butanamide is sourced from PubChem (CID 2979926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).