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

C17H14N4O4 — CID 4297901

IUPACN-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-nitrobenzamide
SMILESCc1ccc(-c2nc(CNC(=O)c3ccccc3[N+](=O)[O-])no2)cc1
InChIInChI=1S/C17H14N4O4/c1-11-6-8-12(9-7-11)17-19-15(20-25-17)10-18-16(22)13-4-2-3-5-14(13)21(23)24/h2-9H,10H2,1H3,(H,18,22)
InChIKeySDBWIRYTFLRZSK-UHFFFAOYSA-N
MW338.32 g/mol
LogP2.88
Rot. Bonds5

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

N-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-nitrobenzamide (PubChem CID 4297901) has the molecular formula C17H14N4O4 and a molecular weight of 338.32 g/mol. Its IUPAC name is N-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-nitrobenzamide
PubChem CID4297901
Molecular FormulaC17H14N4O4
Molecular Weight338.32 g/mol
Exact Mass338.10
IUPAC NameN-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-nitrobenzamide
SMILESCc1ccc(-c2nc(CNC(=O)c3ccccc3[N+](=O)[O-])no2)cc1
InChIInChI=1S/C17H14N4O4/c1-11-6-8-12(9-7-11)17-19-15(20-25-17)10-18-16(22)13-4-2-3-5-14(13)21(23)24/h2-9H,10H2,1H3,(H,18,22)
InChIKeySDBWIRYTFLRZSK-UHFFFAOYSA-N
XLogP2.88
TPSA111.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 52.88
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

2-bromo-N-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]benzamide
CID 3903910
N-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-phenylacetamide
CID 53098206
2-(2-methylphenyl)-N-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]acetamide
CID 53098318
4-fluoro-N-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]benzamide
CID 3506531
5-methyl-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,2-oxazole-4-carboxamide
CID 53002354
1-(4-methylphenyl)-3-phenyl-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]pyrazole-4-carboxamide
CID 46917444
2-methyl-3-nitro-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]aniline
CID 86913149
2-nitro-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]benzamide
CID 16866508
3-methyl-6-(4-methylphenyl)-N-[(2-nitrophenyl)methyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 55798563
N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-2-pyrrolidin-1-ylbenzamide
CID 90653338
4,4,4-trifluoro-N-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]butanamide
CID 53098243
N-[(4-bromophenyl)methyl]-2-nitrobenzamide
CID 60582772

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-nitrobenzamide?
The IUPAC name of N-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-nitrobenzamide (CID 4297901) is N-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-nitrobenzamide.
What is the SMILES notation for N-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-nitrobenzamide?
The canonical SMILES for N-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-nitrobenzamide is Cc1ccc(-c2nc(CNC(=O)c3ccccc3[N+](=O)[O-])no2)cc1.
What is the InChIKey of N-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-nitrobenzamide?
The InChIKey is SDBWIRYTFLRZSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O4/c1-11-6-8-12(9-7-11)17-19-15(20-25-17)10-18-16(22)13-4-2-3-5-14(13)21(23)24/h2-9H,10H2,1H3,(H,18,22).
What are the key properties of N-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-nitrobenzamide?
N-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-nitrobenzamide has a molecular weight of 338.32 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-nitrobenzamide is sourced from PubChem (CID 4297901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).