4-[3-(4-cyanophenoxy)-5-hydroxy-4-nitrophenoxy]benzonitrile

C20H11N3O5 — CID 71378184

IUPAC4-[3-(4-cyanophenoxy)-5-hydroxy-4-nitrophenoxy]benzonitrile
SMILESN#Cc1ccc(Oc2cc(O)c([N+](=O)[O-])c(Oc3ccc(C#N)cc3)c2)cc1
InChIInChI=1S/C20H11N3O5/c21-11-13-1-5-15(6-2-13)27-17-9-18(24)20(23(25)26)19(10-17)28-16-7-3-14(12-22)4-8-16/h1-10,24H
InChIKeyHMUSXSWFJHVMMD-UHFFFAOYSA-N
MW373.32 g/mol
LogP4.63
Rot. Bonds5

About 4-[3-(4-cyanophenoxy)-5-hydroxy-4-nitrophenoxy]benzonitrile

4-[3-(4-cyanophenoxy)-5-hydroxy-4-nitrophenoxy]benzonitrile (PubChem CID 71378184) has the molecular formula C20H11N3O5 and a molecular weight of 373.32 g/mol. Its IUPAC name is 4-[3-(4-cyanophenoxy)-5-hydroxy-4-nitrophenoxy]benzonitrile.

Molecular Properties

Compound Name4-[3-(4-cyanophenoxy)-5-hydroxy-4-nitrophenoxy]benzonitrile
PubChem CID71378184
Molecular FormulaC20H11N3O5
Molecular Weight373.32 g/mol
Exact Mass373.07
IUPAC Name4-[3-(4-cyanophenoxy)-5-hydroxy-4-nitrophenoxy]benzonitrile
SMILESN#Cc1ccc(Oc2cc(O)c([N+](=O)[O-])c(Oc3ccc(C#N)cc3)c2)cc1
InChIInChI=1S/C20H11N3O5/c21-11-13-1-5-15(6-2-13)27-17-9-18(24)20(23(25)26)19(10-17)28-16-7-3-14(12-22)4-8-16/h1-10,24H
InChIKeyHMUSXSWFJHVMMD-UHFFFAOYSA-N
XLogP4.63
TPSA129.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.32
LogP ≤ 54.63
H-Bond Donors ≤ 51
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

3,5-dimethoxy-2-nitrophenol
CID 10965507
4-(4-formyl-2-nitrophenoxy)benzonitrile
CID 27815691
4-[4-(chloromethyl)-2-nitrophenoxy]benzonitrile
CID 28964838
4-(4-bromo-5-fluoro-2-nitrophenoxy)benzonitrile
CID 103483260
4-(5-acetyl-3-nitrothiophen-2-yl)oxybenzonitrile
CID 115964240
4-[3-(4-cyanophenoxy)-4-ethylphenoxy]benzonitrile
CID 19038454
4-(3-hydroxy-4-nitrophenoxy)benzene-1,2-dicarbonitrile
CID 152645874
4-[4-(1-hydroxyethyl)phenoxy]-3-nitrobenzonitrile
CID 60723698
4-[4-chloro-3-(4-cyano-2-nitrophenoxy)phenoxy]-3-nitrobenzonitrile
CID 23961758
5-(2-hydroxyphenoxy)-2-nitrobenzonitrile
CID 115500593
5-[4-(3-cyano-4-nitrophenoxy)phenoxy]-2-nitrobenzonitrile
CID 57110748
4-(4-chlorophenoxy)-3-hydroxybenzonitrile
CID 135373937

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-cyanophenoxy)-5-hydroxy-4-nitrophenoxy]benzonitrile?
The IUPAC name of 4-[3-(4-cyanophenoxy)-5-hydroxy-4-nitrophenoxy]benzonitrile (CID 71378184) is 4-[3-(4-cyanophenoxy)-5-hydroxy-4-nitrophenoxy]benzonitrile.
What is the SMILES notation for 4-[3-(4-cyanophenoxy)-5-hydroxy-4-nitrophenoxy]benzonitrile?
The canonical SMILES for 4-[3-(4-cyanophenoxy)-5-hydroxy-4-nitrophenoxy]benzonitrile is N#Cc1ccc(Oc2cc(O)c([N+](=O)[O-])c(Oc3ccc(C#N)cc3)c2)cc1.
What is the InChIKey of 4-[3-(4-cyanophenoxy)-5-hydroxy-4-nitrophenoxy]benzonitrile?
The InChIKey is HMUSXSWFJHVMMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11N3O5/c21-11-13-1-5-15(6-2-13)27-17-9-18(24)20(23(25)26)19(10-17)28-16-7-3-14(12-22)4-8-16/h1-10,24H.
What are the key properties of 4-[3-(4-cyanophenoxy)-5-hydroxy-4-nitrophenoxy]benzonitrile?
4-[3-(4-cyanophenoxy)-5-hydroxy-4-nitrophenoxy]benzonitrile has a molecular weight of 373.32 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-cyanophenoxy)-5-hydroxy-4-nitrophenoxy]benzonitrile is sourced from PubChem (CID 71378184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).