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

C17H14N4O4 — CID 43973168

IUPACN-[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-nitrobenzamide
SMILESCc1ccc(Cc2nnc(NC(=O)c3cccc([N+](=O)[O-])c3)o2)cc1
InChIInChI=1S/C17H14N4O4/c1-11-5-7-12(8-6-11)9-15-19-20-17(25-15)18-16(22)13-3-2-4-14(10-13)21(23)24/h2-8,10H,9H2,1H3,(H,18,20,22)
InChIKeyVVHQFFSMJWHMIX-UHFFFAOYSA-N
MW338.32 g/mol
LogP3.13
Rot. Bonds5

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

N-[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-nitrobenzamide (PubChem CID 43973168) has the molecular formula C17H14N4O4 and a molecular weight of 338.32 g/mol. Its IUPAC name is N-[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-nitrobenzamide
PubChem CID43973168
Molecular FormulaC17H14N4O4
Molecular Weight338.32 g/mol
Exact Mass338.10
IUPAC NameN-[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-nitrobenzamide
SMILESCc1ccc(Cc2nnc(NC(=O)c3cccc([N+](=O)[O-])c3)o2)cc1
InChIInChI=1S/C17H14N4O4/c1-11-5-7-12(8-6-11)9-15-19-20-17(25-15)18-16(22)13-3-2-4-14(10-13)21(23)24/h2-8,10H,9H2,1H3,(H,18,20,22)
InChIKeyVVHQFFSMJWHMIX-UHFFFAOYSA-N
XLogP3.13
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 ≤ 53.13
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

3-nitro-N-[5-(2-phenylsulfanylethyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 44921561
methyl 4-[[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]carbamoyl]benzoate
CID 43973208
3-chloro-N-[5-[(4-ethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide
CID 43973710
3,4,5-triethoxy-N-[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide
CID 43973248
2-(4-methylphenyl)-N-[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]acetamide
CID 43973334
N-(5-benzyl-1,3,4-oxadiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 73340011
N-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-4-nitrobenzamide
CID 41179036
N-[5-(2-methyl-1,3-thiazol-4-yl)-1,3,4-oxadiazol-2-yl]-3-nitrobenzamide
CID 90602788
N-[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-propan-2-ylsulfanylbenzamide
CID 43973311
3-ethylsulfonyl-N-[5-[(4-methylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide
CID 43975189
N-[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-[methyl(phenyl)sulfamoyl]benzamide
CID 43973238
N'-(4-methylbenzoyl)-3-nitrobenzohydrazide
CID 4506110

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-nitrobenzamide?
The IUPAC name of N-[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-nitrobenzamide (CID 43973168) is N-[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-nitrobenzamide.
What is the SMILES notation for N-[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-nitrobenzamide?
The canonical SMILES for N-[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-nitrobenzamide is Cc1ccc(Cc2nnc(NC(=O)c3cccc([N+](=O)[O-])c3)o2)cc1.
What is the InChIKey of N-[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-nitrobenzamide?
The InChIKey is VVHQFFSMJWHMIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O4/c1-11-5-7-12(8-6-11)9-15-19-20-17(25-15)18-16(22)13-3-2-4-14(10-13)21(23)24/h2-8,10H,9H2,1H3,(H,18,20,22).
What are the key properties of N-[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-nitrobenzamide?
N-[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-nitrobenzamide has a molecular weight of 338.32 g/mol, XLogP of 3.13, 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)methyl]-1,3,4-oxadiazol-2-yl]-3-nitrobenzamide is sourced from PubChem (CID 43973168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).