5-[4-(3-cyano-4-nitrophenoxy)phenoxy]-2-nitrobenzonitrile

C20H10N4O6 — CID 57110748

IUPAC5-[4-(3-cyano-4-nitrophenoxy)phenoxy]-2-nitrobenzonitrile
SMILESN#Cc1cc(Oc2ccc(Oc3ccc([N+](=O)[O-])c(C#N)c3)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H10N4O6/c21-11-13-9-17(5-7-19(13)23(25)26)29-15-1-2-16(4-3-15)30-18-6-8-20(24(27)28)14(10-18)12-22/h1-10H
InChIKeyZPTOAVVKEASAAS-UHFFFAOYSA-N
MW402.32 g/mol
LogP4.83
Rot. Bonds6

About 5-[4-(3-cyano-4-nitrophenoxy)phenoxy]-2-nitrobenzonitrile

5-[4-(3-cyano-4-nitrophenoxy)phenoxy]-2-nitrobenzonitrile (PubChem CID 57110748) has the molecular formula C20H10N4O6 and a molecular weight of 402.32 g/mol. Its IUPAC name is 5-[4-(3-cyano-4-nitrophenoxy)phenoxy]-2-nitrobenzonitrile.

Molecular Properties

Compound Name5-[4-(3-cyano-4-nitrophenoxy)phenoxy]-2-nitrobenzonitrile
PubChem CID57110748
Molecular FormulaC20H10N4O6
Molecular Weight402.32 g/mol
Exact Mass402.06
IUPAC Name5-[4-(3-cyano-4-nitrophenoxy)phenoxy]-2-nitrobenzonitrile
SMILESN#Cc1cc(Oc2ccc(Oc3ccc([N+](=O)[O-])c(C#N)c3)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H10N4O6/c21-11-13-9-17(5-7-19(13)23(25)26)29-15-1-2-16(4-3-15)30-18-6-8-20(24(27)28)14(10-18)12-22/h1-10H
InChIKeyZPTOAVVKEASAAS-UHFFFAOYSA-N
XLogP4.83
TPSA152.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.32
LogP ≤ 54.83
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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Related Compounds

5-(3-hydroxyphenoxy)-2-nitrobenzonitrile
CID 115500594
5-(2-hydroxyphenoxy)-2-nitrobenzonitrile
CID 115500593
4-(3-hydroxy-4-nitrophenoxy)benzene-1,2-dicarbonitrile
CID 152645874
5-(2-iodophenoxy)-2-nitrobenzonitrile
CID 115500025
2-nitro-5-(trifluoromethoxy)benzonitrile
CID 45073540
5-[3-(methoxymethyl)phenoxy]-2-nitrobenzonitrile
CID 115501554
2-(3-cyano-4-nitrophenoxy)-6-fluorobenzonitrile
CID 115501499
2-nitro-5-(2,2,2-trifluoroethoxy)benzonitrile
CID 115501376
5-(2-methylbutan-2-yloxy)-2-nitrobenzonitrile
CID 113324293
4-[4-(aminomethyl)phenoxy]-2-nitrobenzonitrile
CID 106485588
5-heptoxy-2-nitrobenzonitrile
CID 115501456
5-amino-2-nitrobenzonitrile
CID 53400683

Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-cyano-4-nitrophenoxy)phenoxy]-2-nitrobenzonitrile?
The IUPAC name of 5-[4-(3-cyano-4-nitrophenoxy)phenoxy]-2-nitrobenzonitrile (CID 57110748) is 5-[4-(3-cyano-4-nitrophenoxy)phenoxy]-2-nitrobenzonitrile.
What is the SMILES notation for 5-[4-(3-cyano-4-nitrophenoxy)phenoxy]-2-nitrobenzonitrile?
The canonical SMILES for 5-[4-(3-cyano-4-nitrophenoxy)phenoxy]-2-nitrobenzonitrile is N#Cc1cc(Oc2ccc(Oc3ccc([N+](=O)[O-])c(C#N)c3)cc2)ccc1[N+](=O)[O-].
What is the InChIKey of 5-[4-(3-cyano-4-nitrophenoxy)phenoxy]-2-nitrobenzonitrile?
The InChIKey is ZPTOAVVKEASAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10N4O6/c21-11-13-9-17(5-7-19(13)23(25)26)29-15-1-2-16(4-3-15)30-18-6-8-20(24(27)28)14(10-18)12-22/h1-10H.
What are the key properties of 5-[4-(3-cyano-4-nitrophenoxy)phenoxy]-2-nitrobenzonitrile?
5-[4-(3-cyano-4-nitrophenoxy)phenoxy]-2-nitrobenzonitrile has a molecular weight of 402.32 g/mol, XLogP of 4.83, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-cyano-4-nitrophenoxy)phenoxy]-2-nitrobenzonitrile is sourced from PubChem (CID 57110748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).