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

C19H16N4O5 — CID 14953542

IUPAC3-[2-[4-[(4-nitrophenyl)methoxy]phenyl]-5-oxo-1,3,4-oxadiazin-4-yl]propanenitrile
SMILESN#CCCN1N=C(c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)OCC1=O
InChIInChI=1S/C19H16N4O5/c20-10-1-11-22-18(24)13-28-19(21-22)15-4-8-17(9-5-15)27-12-14-2-6-16(7-3-14)23(25)26/h2-9H,1,11-13H2
InChIKeyKTRRTVZNBWZJNR-UHFFFAOYSA-N
MW380.36 g/mol
LogP2.61
Rot. Bonds7

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

3-[2-[4-[(4-nitrophenyl)methoxy]phenyl]-5-oxo-1,3,4-oxadiazin-4-yl]propanenitrile (PubChem CID 14953542) has the molecular formula C19H16N4O5 and a molecular weight of 380.36 g/mol. Its IUPAC name is 3-[2-[4-[(4-nitrophenyl)methoxy]phenyl]-5-oxo-1,3,4-oxadiazin-4-yl]propanenitrile.

Molecular Properties

Compound Name3-[2-[4-[(4-nitrophenyl)methoxy]phenyl]-5-oxo-1,3,4-oxadiazin-4-yl]propanenitrile
PubChem CID14953542
Molecular FormulaC19H16N4O5
Molecular Weight380.36 g/mol
Exact Mass380.11
IUPAC Name3-[2-[4-[(4-nitrophenyl)methoxy]phenyl]-5-oxo-1,3,4-oxadiazin-4-yl]propanenitrile
SMILESN#CCCN1N=C(c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)OCC1=O
InChIInChI=1S/C19H16N4O5/c20-10-1-11-22-18(24)13-28-19(21-22)15-4-8-17(9-5-15)27-12-14-2-6-16(7-3-14)23(25)26/h2-9H,1,11-13H2
InChIKeyKTRRTVZNBWZJNR-UHFFFAOYSA-N
XLogP2.61
TPSA118.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.36
LogP ≤ 52.61
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 3-[2-[4-[(4-nitrophenyl)methoxy]phenyl]-5-oxo-1,3,4-oxadiazin-4-yl]propanenitrile?
The IUPAC name of 3-[2-[4-[(4-nitrophenyl)methoxy]phenyl]-5-oxo-1,3,4-oxadiazin-4-yl]propanenitrile (CID 14953542) is 3-[2-[4-[(4-nitrophenyl)methoxy]phenyl]-5-oxo-1,3,4-oxadiazin-4-yl]propanenitrile.
What is the SMILES notation for 3-[2-[4-[(4-nitrophenyl)methoxy]phenyl]-5-oxo-1,3,4-oxadiazin-4-yl]propanenitrile?
The canonical SMILES for 3-[2-[4-[(4-nitrophenyl)methoxy]phenyl]-5-oxo-1,3,4-oxadiazin-4-yl]propanenitrile is N#CCCN1N=C(c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)OCC1=O.
What is the InChIKey of 3-[2-[4-[(4-nitrophenyl)methoxy]phenyl]-5-oxo-1,3,4-oxadiazin-4-yl]propanenitrile?
The InChIKey is KTRRTVZNBWZJNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O5/c20-10-1-11-22-18(24)13-28-19(21-22)15-4-8-17(9-5-15)27-12-14-2-6-16(7-3-14)23(25)26/h2-9H,1,11-13H2.
What are the key properties of 3-[2-[4-[(4-nitrophenyl)methoxy]phenyl]-5-oxo-1,3,4-oxadiazin-4-yl]propanenitrile?
3-[2-[4-[(4-nitrophenyl)methoxy]phenyl]-5-oxo-1,3,4-oxadiazin-4-yl]propanenitrile has a molecular weight of 380.36 g/mol, XLogP of 2.61, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[(4-nitrophenyl)methoxy]phenyl]-5-oxo-1,3,4-oxadiazin-4-yl]propanenitrile is sourced from PubChem (CID 14953542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).