3-[5-[4-[(4-nitrophenyl)methoxy]phenyl]-2-oxo-1,3,4-oxadiazol-3-yl]propanenitrile

C18H14N4O5 — CID 14953521

IUPAC3-[5-[4-[(4-nitrophenyl)methoxy]phenyl]-2-oxo-1,3,4-oxadiazol-3-yl]propanenitrile
SMILESN#CCCn1nc(-c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)oc1=O
InChIInChI=1S/C18H14N4O5/c19-10-1-11-21-18(23)27-17(20-21)14-4-8-16(9-5-14)26-12-13-2-6-15(7-3-13)22(24)25/h2-9H,1,11-12H2
InChIKeyLLGPTNKPIOPLAH-UHFFFAOYSA-N
MW366.33 g/mol
LogP2.90
Rot. Bonds7

About 3-[5-[4-[(4-nitrophenyl)methoxy]phenyl]-2-oxo-1,3,4-oxadiazol-3-yl]propanenitrile

3-[5-[4-[(4-nitrophenyl)methoxy]phenyl]-2-oxo-1,3,4-oxadiazol-3-yl]propanenitrile (PubChem CID 14953521) has the molecular formula C18H14N4O5 and a molecular weight of 366.33 g/mol. Its IUPAC name is 3-[5-[4-[(4-nitrophenyl)methoxy]phenyl]-2-oxo-1,3,4-oxadiazol-3-yl]propanenitrile.

Molecular Properties

Compound Name3-[5-[4-[(4-nitrophenyl)methoxy]phenyl]-2-oxo-1,3,4-oxadiazol-3-yl]propanenitrile
PubChem CID14953521
Molecular FormulaC18H14N4O5
Molecular Weight366.33 g/mol
Exact Mass366.10
IUPAC Name3-[5-[4-[(4-nitrophenyl)methoxy]phenyl]-2-oxo-1,3,4-oxadiazol-3-yl]propanenitrile
SMILESN#CCCn1nc(-c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)oc1=O
InChIInChI=1S/C18H14N4O5/c19-10-1-11-21-18(23)27-17(20-21)14-4-8-16(9-5-14)26-12-13-2-6-15(7-3-13)22(24)25/h2-9H,1,11-12H2
InChIKeyLLGPTNKPIOPLAH-UHFFFAOYSA-N
XLogP2.90
TPSA124.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.33
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[5-[4-[(4-nitrophenyl)methoxy]phenyl]-2-oxo-1,3,4-oxadiazol-3-yl]propanenitrile?
The IUPAC name of 3-[5-[4-[(4-nitrophenyl)methoxy]phenyl]-2-oxo-1,3,4-oxadiazol-3-yl]propanenitrile (CID 14953521) is 3-[5-[4-[(4-nitrophenyl)methoxy]phenyl]-2-oxo-1,3,4-oxadiazol-3-yl]propanenitrile.
What is the SMILES notation for 3-[5-[4-[(4-nitrophenyl)methoxy]phenyl]-2-oxo-1,3,4-oxadiazol-3-yl]propanenitrile?
The canonical SMILES for 3-[5-[4-[(4-nitrophenyl)methoxy]phenyl]-2-oxo-1,3,4-oxadiazol-3-yl]propanenitrile is N#CCCn1nc(-c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)oc1=O.
What is the InChIKey of 3-[5-[4-[(4-nitrophenyl)methoxy]phenyl]-2-oxo-1,3,4-oxadiazol-3-yl]propanenitrile?
The InChIKey is LLGPTNKPIOPLAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O5/c19-10-1-11-21-18(23)27-17(20-21)14-4-8-16(9-5-14)26-12-13-2-6-15(7-3-13)22(24)25/h2-9H,1,11-12H2.
What are the key properties of 3-[5-[4-[(4-nitrophenyl)methoxy]phenyl]-2-oxo-1,3,4-oxadiazol-3-yl]propanenitrile?
3-[5-[4-[(4-nitrophenyl)methoxy]phenyl]-2-oxo-1,3,4-oxadiazol-3-yl]propanenitrile has a molecular weight of 366.33 g/mol, XLogP of 2.90, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-[(4-nitrophenyl)methoxy]phenyl]-2-oxo-1,3,4-oxadiazol-3-yl]propanenitrile is sourced from PubChem (CID 14953521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).