4-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]-3-nitrobenzonitrile

C16H10N4O4 — CID 60503392

IUPAC4-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]-3-nitrobenzonitrile
SMILESCc1nc(-c2cccc(Oc3ccc(C#N)cc3[N+](=O)[O-])c2)no1
InChIInChI=1S/C16H10N4O4/c1-10-18-16(19-24-10)12-3-2-4-13(8-12)23-15-6-5-11(9-17)7-14(15)20(21)22/h2-8H,1H3
InChIKeyLCPAXIPOEIKCNE-UHFFFAOYSA-N
MW322.28 g/mol
LogP3.62
Rot. Bonds4

About 4-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]-3-nitrobenzonitrile

4-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]-3-nitrobenzonitrile (PubChem CID 60503392) has the molecular formula C16H10N4O4 and a molecular weight of 322.28 g/mol. Its IUPAC name is 4-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]-3-nitrobenzonitrile
PubChem CID60503392
Molecular FormulaC16H10N4O4
Molecular Weight322.28 g/mol
Exact Mass322.07
IUPAC Name4-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]-3-nitrobenzonitrile
SMILESCc1nc(-c2cccc(Oc3ccc(C#N)cc3[N+](=O)[O-])c2)no1
InChIInChI=1S/C16H10N4O4/c1-10-18-16(19-24-10)12-3-2-4-13(8-12)23-15-6-5-11(9-17)7-14(15)20(21)22/h2-8H,1H3
InChIKeyLCPAXIPOEIKCNE-UHFFFAOYSA-N
XLogP3.62
TPSA115.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.28
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 4-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]-3-nitrobenzonitrile?
The IUPAC name of 4-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]-3-nitrobenzonitrile (CID 60503392) is 4-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]-3-nitrobenzonitrile.
What is the SMILES notation for 4-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]-3-nitrobenzonitrile?
The canonical SMILES for 4-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]-3-nitrobenzonitrile is Cc1nc(-c2cccc(Oc3ccc(C#N)cc3[N+](=O)[O-])c2)no1.
What is the InChIKey of 4-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]-3-nitrobenzonitrile?
The InChIKey is LCPAXIPOEIKCNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N4O4/c1-10-18-16(19-24-10)12-3-2-4-13(8-12)23-15-6-5-11(9-17)7-14(15)20(21)22/h2-8H,1H3.
What are the key properties of 4-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]-3-nitrobenzonitrile?
4-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]-3-nitrobenzonitrile has a molecular weight of 322.28 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]-3-nitrobenzonitrile is sourced from PubChem (CID 60503392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).