1-[2-methyl-5-(6-methyl-3-pyridinyl)-2-(4-nitrophenyl)-1,3,4-oxadiazol-3-yl]ethanone

C17H16N4O4 — CID 72708551

IUPAC1-[2-methyl-5-(6-methyl-3-pyridinyl)-2-(4-nitrophenyl)-1,3,4-oxadiazol-3-yl]ethanone
SMILESCC(=O)N1N=C(c2ccc(C)nc2)OC1(C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H16N4O4/c1-11-4-5-13(10-18-11)16-19-20(12(2)22)17(3,25-16)14-6-8-15(9-7-14)21(23)24/h4-10H,1-3H3
InChIKeyWTDIQQJWLYWMMI-UHFFFAOYSA-N
MW340.34 g/mol
LogP2.71
Rot. Bonds3

About 1-[2-methyl-5-(6-methyl-3-pyridinyl)-2-(4-nitrophenyl)-1,3,4-oxadiazol-3-yl]ethanone

1-[2-methyl-5-(6-methyl-3-pyridinyl)-2-(4-nitrophenyl)-1,3,4-oxadiazol-3-yl]ethanone (PubChem CID 72708551) has the molecular formula C17H16N4O4 and a molecular weight of 340.34 g/mol. Its IUPAC name is 1-[2-methyl-5-(6-methyl-3-pyridinyl)-2-(4-nitrophenyl)-1,3,4-oxadiazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[2-methyl-5-(6-methyl-3-pyridinyl)-2-(4-nitrophenyl)-1,3,4-oxadiazol-3-yl]ethanone
PubChem CID72708551
Molecular FormulaC17H16N4O4
Molecular Weight340.34 g/mol
Exact Mass340.12
IUPAC Name1-[2-methyl-5-(6-methyl-3-pyridinyl)-2-(4-nitrophenyl)-1,3,4-oxadiazol-3-yl]ethanone
SMILESCC(=O)N1N=C(c2ccc(C)nc2)OC1(C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H16N4O4/c1-11-4-5-13(10-18-11)16-19-20(12(2)22)17(3,25-16)14-6-8-15(9-7-14)21(23)24/h4-10H,1-3H3
InChIKeyWTDIQQJWLYWMMI-UHFFFAOYSA-N
XLogP2.71
TPSA97.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 52.71
H-Bond Donors ≤ 50
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 1-[2-methyl-5-(6-methyl-3-pyridinyl)-2-(4-nitrophenyl)-1,3,4-oxadiazol-3-yl]ethanone?
The IUPAC name of 1-[2-methyl-5-(6-methyl-3-pyridinyl)-2-(4-nitrophenyl)-1,3,4-oxadiazol-3-yl]ethanone (CID 72708551) is 1-[2-methyl-5-(6-methyl-3-pyridinyl)-2-(4-nitrophenyl)-1,3,4-oxadiazol-3-yl]ethanone.
What is the SMILES notation for 1-[2-methyl-5-(6-methyl-3-pyridinyl)-2-(4-nitrophenyl)-1,3,4-oxadiazol-3-yl]ethanone?
The canonical SMILES for 1-[2-methyl-5-(6-methyl-3-pyridinyl)-2-(4-nitrophenyl)-1,3,4-oxadiazol-3-yl]ethanone is CC(=O)N1N=C(c2ccc(C)nc2)OC1(C)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[2-methyl-5-(6-methyl-3-pyridinyl)-2-(4-nitrophenyl)-1,3,4-oxadiazol-3-yl]ethanone?
The InChIKey is WTDIQQJWLYWMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O4/c1-11-4-5-13(10-18-11)16-19-20(12(2)22)17(3,25-16)14-6-8-15(9-7-14)21(23)24/h4-10H,1-3H3.
What are the key properties of 1-[2-methyl-5-(6-methyl-3-pyridinyl)-2-(4-nitrophenyl)-1,3,4-oxadiazol-3-yl]ethanone?
1-[2-methyl-5-(6-methyl-3-pyridinyl)-2-(4-nitrophenyl)-1,3,4-oxadiazol-3-yl]ethanone has a molecular weight of 340.34 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-5-(6-methyl-3-pyridinyl)-2-(4-nitrophenyl)-1,3,4-oxadiazol-3-yl]ethanone is sourced from PubChem (CID 72708551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).