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

C17H14N4O4 — CID 1247926

IUPAC3-methyl-4-nitro-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]benzamide
SMILESCc1cc(C(=O)NCc2nc(-c3ccccc3)no2)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H14N4O4/c1-11-9-13(7-8-14(11)21(23)24)17(22)18-10-15-19-16(20-25-15)12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,18,22)
InChIKeyPYEIJOLAPRZNLU-UHFFFAOYSA-N
MW338.32 g/mol
LogP2.88
Rot. Bonds5

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

3-methyl-4-nitro-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]benzamide (PubChem CID 1247926) has the molecular formula C17H14N4O4 and a molecular weight of 338.32 g/mol. Its IUPAC name is 3-methyl-4-nitro-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]benzamide.

Molecular Properties

Compound Name3-methyl-4-nitro-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]benzamide
PubChem CID1247926
Molecular FormulaC17H14N4O4
Molecular Weight338.32 g/mol
Exact Mass338.10
IUPAC Name3-methyl-4-nitro-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]benzamide
SMILESCc1cc(C(=O)NCc2nc(-c3ccccc3)no2)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H14N4O4/c1-11-9-13(7-8-14(11)21(23)24)17(22)18-10-15-19-16(20-25-15)12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,18,22)
InChIKeyPYEIJOLAPRZNLU-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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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-nitro-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]benzamide?
The IUPAC name of 3-methyl-4-nitro-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]benzamide (CID 1247926) is 3-methyl-4-nitro-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]benzamide.
What is the SMILES notation for 3-methyl-4-nitro-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]benzamide?
The canonical SMILES for 3-methyl-4-nitro-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]benzamide is Cc1cc(C(=O)NCc2nc(-c3ccccc3)no2)ccc1[N+](=O)[O-].
What is the InChIKey of 3-methyl-4-nitro-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]benzamide?
The InChIKey is PYEIJOLAPRZNLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O4/c1-11-9-13(7-8-14(11)21(23)24)17(22)18-10-15-19-16(20-25-15)12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,18,22).
What are the key properties of 3-methyl-4-nitro-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]benzamide?
3-methyl-4-nitro-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]benzamide 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 3-methyl-4-nitro-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]benzamide is sourced from PubChem (CID 1247926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).