4-nitro-3-[4-(1,3,4-oxadiazol-2-yl)phenoxy]benzonitrile

C15H8N4O4 — CID 133478061

IUPAC4-nitro-3-[4-(1,3,4-oxadiazol-2-yl)phenoxy]benzonitrile
SMILESN#Cc1ccc([N+](=O)[O-])c(Oc2ccc(-c3nnco3)cc2)c1
InChIInChI=1S/C15H8N4O4/c16-8-10-1-6-13(19(20)21)14(7-10)23-12-4-2-11(3-5-12)15-18-17-9-22-15/h1-7,9H
InChIKeyWXSDFBFSEYKOHL-UHFFFAOYSA-N
MW308.25 g/mol
LogP3.31
Rot. Bonds4

About 4-nitro-3-[4-(1,3,4-oxadiazol-2-yl)phenoxy]benzonitrile

4-nitro-3-[4-(1,3,4-oxadiazol-2-yl)phenoxy]benzonitrile (PubChem CID 133478061) has the molecular formula C15H8N4O4 and a molecular weight of 308.25 g/mol. Its IUPAC name is 4-nitro-3-[4-(1,3,4-oxadiazol-2-yl)phenoxy]benzonitrile.

Molecular Properties

Compound Name4-nitro-3-[4-(1,3,4-oxadiazol-2-yl)phenoxy]benzonitrile
PubChem CID133478061
Molecular FormulaC15H8N4O4
Molecular Weight308.25 g/mol
Exact Mass308.05
IUPAC Name4-nitro-3-[4-(1,3,4-oxadiazol-2-yl)phenoxy]benzonitrile
SMILESN#Cc1ccc([N+](=O)[O-])c(Oc2ccc(-c3nnco3)cc2)c1
InChIInChI=1S/C15H8N4O4/c16-8-10-1-6-13(19(20)21)14(7-10)23-12-4-2-11(3-5-12)15-18-17-9-22-15/h1-7,9H
InChIKeyWXSDFBFSEYKOHL-UHFFFAOYSA-N
XLogP3.31
TPSA115.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.25
LogP ≤ 53.31
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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Related Compounds

3-(3,4-dimethylphenoxy)-4-nitrobenzonitrile
CID 133477922
3-[4-(2-methoxyethyl)phenoxy]-4-nitrobenzonitrile
CID 133478052
4-nitro-3-(3-nitrophenoxy)benzonitrile
CID 133476683
3-(3-iodophenoxy)-4-nitrobenzonitrile
CID 104713247
4-(4-formyl-2-nitrophenoxy)benzonitrile
CID 27815691
3-(2-bromo-4-methoxyphenoxy)-4-nitrobenzonitrile
CID 104713265
4-(4-bromo-5-fluoro-2-nitrophenoxy)benzonitrile
CID 103483260
3-(5-formyl-2-methoxyphenoxy)-4-nitrobenzonitrile
CID 133477959
4-nitro-3-prop-2-enoxybenzonitrile
CID 15549374
4-[4-(chloromethyl)-2-nitrophenoxy]benzonitrile
CID 28964838
3-(5-chloro-2-nitrophenoxy)benzonitrile
CID 102818094
N-(4,5-dimethyl-2-nitrophenyl)-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]acetamide
CID 7556246

Frequently Asked Questions

What is the IUPAC name of 4-nitro-3-[4-(1,3,4-oxadiazol-2-yl)phenoxy]benzonitrile?
The IUPAC name of 4-nitro-3-[4-(1,3,4-oxadiazol-2-yl)phenoxy]benzonitrile (CID 133478061) is 4-nitro-3-[4-(1,3,4-oxadiazol-2-yl)phenoxy]benzonitrile.
What is the SMILES notation for 4-nitro-3-[4-(1,3,4-oxadiazol-2-yl)phenoxy]benzonitrile?
The canonical SMILES for 4-nitro-3-[4-(1,3,4-oxadiazol-2-yl)phenoxy]benzonitrile is N#Cc1ccc([N+](=O)[O-])c(Oc2ccc(-c3nnco3)cc2)c1.
What is the InChIKey of 4-nitro-3-[4-(1,3,4-oxadiazol-2-yl)phenoxy]benzonitrile?
The InChIKey is WXSDFBFSEYKOHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8N4O4/c16-8-10-1-6-13(19(20)21)14(7-10)23-12-4-2-11(3-5-12)15-18-17-9-22-15/h1-7,9H.
What are the key properties of 4-nitro-3-[4-(1,3,4-oxadiazol-2-yl)phenoxy]benzonitrile?
4-nitro-3-[4-(1,3,4-oxadiazol-2-yl)phenoxy]benzonitrile has a molecular weight of 308.25 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-3-[4-(1,3,4-oxadiazol-2-yl)phenoxy]benzonitrile is sourced from PubChem (CID 133478061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).