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

C20H9ClN4O6 — CID 23961758

IUPAC4-[4-chloro-3-(4-cyano-2-nitrophenoxy)phenoxy]-3-nitrobenzonitrile
SMILESN#Cc1ccc(Oc2ccc(Cl)c(Oc3ccc(C#N)cc3[N+](=O)[O-])c2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H9ClN4O6/c21-15-4-3-14(30-18-5-1-12(10-22)7-16(18)24(26)27)9-20(15)31-19-6-2-13(11-23)8-17(19)25(28)29/h1-9H
InChIKeyRGZFLFPOYSIGCT-UHFFFAOYSA-N
MW436.77 g/mol
LogP5.48
Rot. Bonds6

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

4-[4-chloro-3-(4-cyano-2-nitrophenoxy)phenoxy]-3-nitrobenzonitrile (PubChem CID 23961758) has the molecular formula C20H9ClN4O6 and a molecular weight of 436.77 g/mol. Its IUPAC name is 4-[4-chloro-3-(4-cyano-2-nitrophenoxy)phenoxy]-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-[4-chloro-3-(4-cyano-2-nitrophenoxy)phenoxy]-3-nitrobenzonitrile
PubChem CID23961758
Molecular FormulaC20H9ClN4O6
Molecular Weight436.77 g/mol
Exact Mass436.02
IUPAC Name4-[4-chloro-3-(4-cyano-2-nitrophenoxy)phenoxy]-3-nitrobenzonitrile
SMILESN#Cc1ccc(Oc2ccc(Cl)c(Oc3ccc(C#N)cc3[N+](=O)[O-])c2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H9ClN4O6/c21-15-4-3-14(30-18-5-1-12(10-22)7-16(18)24(26)27)9-20(15)31-19-6-2-13(11-23)8-17(19)25(28)29/h1-9H
InChIKeyRGZFLFPOYSIGCT-UHFFFAOYSA-N
XLogP5.48
TPSA152.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.77
LogP ≤ 55.48
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

4-(4-chloro-3-ethylphenoxy)-3-nitrobenzonitrile
CID 16960381
4-[(2-chloro-4-pyridinyl)oxy]-3-nitrobenzonitrile
CID 63778302
4-(4-cyano-3-methylphenoxy)-3-nitrobenzonitrile
CID 81273442
3-chloro-4-(3-fluoro-4-nitrophenoxy)benzonitrile
CID 63088716
3-chloro-4-(2-nitrophenoxy)benzonitrile
CID 11708872
3-nitro-4-[(3,5,6-trichloro-2-pyridinyl)oxy]benzonitrile
CID 102749640
4-[4-(chloromethyl)-2-nitrophenoxy]benzonitrile
CID 28964838
4-(4-chloro-2-nitrophenoxy)-3-fluorobenzonitrile
CID 43657467
4-(3-cyano-5-fluorophenoxy)-3-nitrobenzonitrile
CID 102818063
4-[4-(1-hydroxyethyl)phenoxy]-3-nitrobenzonitrile
CID 60723698
4-(2-chloro-5-nitrophenoxy)-3-fluorobenzonitrile
CID 63992371
4-chloro-3-nitrobenzonitrile;ethane
CID 143546279

Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-3-(4-cyano-2-nitrophenoxy)phenoxy]-3-nitrobenzonitrile?
The IUPAC name of 4-[4-chloro-3-(4-cyano-2-nitrophenoxy)phenoxy]-3-nitrobenzonitrile (CID 23961758) is 4-[4-chloro-3-(4-cyano-2-nitrophenoxy)phenoxy]-3-nitrobenzonitrile.
What is the SMILES notation for 4-[4-chloro-3-(4-cyano-2-nitrophenoxy)phenoxy]-3-nitrobenzonitrile?
The canonical SMILES for 4-[4-chloro-3-(4-cyano-2-nitrophenoxy)phenoxy]-3-nitrobenzonitrile is N#Cc1ccc(Oc2ccc(Cl)c(Oc3ccc(C#N)cc3[N+](=O)[O-])c2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[4-chloro-3-(4-cyano-2-nitrophenoxy)phenoxy]-3-nitrobenzonitrile?
The InChIKey is RGZFLFPOYSIGCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H9ClN4O6/c21-15-4-3-14(30-18-5-1-12(10-22)7-16(18)24(26)27)9-20(15)31-19-6-2-13(11-23)8-17(19)25(28)29/h1-9H.
What are the key properties of 4-[4-chloro-3-(4-cyano-2-nitrophenoxy)phenoxy]-3-nitrobenzonitrile?
4-[4-chloro-3-(4-cyano-2-nitrophenoxy)phenoxy]-3-nitrobenzonitrile has a molecular weight of 436.77 g/mol, XLogP of 5.48, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-3-(4-cyano-2-nitrophenoxy)phenoxy]-3-nitrobenzonitrile is sourced from PubChem (CID 23961758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).