N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]benzamide

C16H12N4O4 — CID 91635012

IUPACN-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]benzamide
SMILESO=C(NCc1nc(-c2cccc([N+](=O)[O-])c2)no1)c1ccccc1
InChIInChI=1S/C16H12N4O4/c21-16(11-5-2-1-3-6-11)17-10-14-18-15(19-24-14)12-7-4-8-13(9-12)20(22)23/h1-9H,10H2,(H,17,21)
InChIKeyYJHYUDBDHVYVJF-UHFFFAOYSA-N
MW324.30 g/mol
LogP2.57
Rot. Bonds5

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

N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]benzamide (PubChem CID 91635012) has the molecular formula C16H12N4O4 and a molecular weight of 324.30 g/mol. Its IUPAC name is N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]benzamide
PubChem CID91635012
Molecular FormulaC16H12N4O4
Molecular Weight324.30 g/mol
Exact Mass324.09
IUPAC NameN-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]benzamide
SMILESO=C(NCc1nc(-c2cccc([N+](=O)[O-])c2)no1)c1ccccc1
InChIInChI=1S/C16H12N4O4/c21-16(11-5-2-1-3-6-11)17-10-14-18-15(19-24-14)12-7-4-8-13(9-12)20(22)23/h1-9H,10H2,(H,17,21)
InChIKeyYJHYUDBDHVYVJF-UHFFFAOYSA-N
XLogP2.57
TPSA111.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.30
LogP ≤ 52.57
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-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzamide
CID 83290011
2-chloro-4-nitro-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]benzamide
CID 8836733
3-fluoro-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 83290151
N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitrobenzamide
CID 99994856
N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-nitrophenyl)acetamide
CID 8836810
3-nitro-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]benzamide
CID 16866509
N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclopentanamine
CID 60835770
N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzamide
CID 99994996
1-methoxy-3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 63344715
ethyl 2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]acetate
CID 79474664
N-[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzamide
CID 51064745
3-nitro-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]benzamide
CID 17163934

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]benzamide?
The IUPAC name of N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]benzamide (CID 91635012) is N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]benzamide.
What is the SMILES notation for N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]benzamide?
The canonical SMILES for N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]benzamide is O=C(NCc1nc(-c2cccc([N+](=O)[O-])c2)no1)c1ccccc1.
What is the InChIKey of N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]benzamide?
The InChIKey is YJHYUDBDHVYVJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O4/c21-16(11-5-2-1-3-6-11)17-10-14-18-15(19-24-14)12-7-4-8-13(9-12)20(22)23/h1-9H,10H2,(H,17,21).
What are the key properties of N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]benzamide?
N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]benzamide has a molecular weight of 324.30 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]benzamide is sourced from PubChem (CID 91635012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).