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

C20H9ClN4O6 — CID 74762646

IUPAC2-[4-chloro-2-(2-cyano-4-nitrophenoxy)phenoxy]-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1Oc1ccc(Cl)cc1Oc1ccc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C20H9ClN4O6/c21-14-1-4-19(30-17-5-2-15(24(26)27)7-12(17)10-22)20(9-14)31-18-6-3-16(25(28)29)8-13(18)11-23/h1-9H
InChIKeyFXXUXJLPGCBXLY-UHFFFAOYSA-N
MW436.77 g/mol
LogP5.48
Rot. Bonds6

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

2-[4-chloro-2-(2-cyano-4-nitrophenoxy)phenoxy]-5-nitrobenzonitrile (PubChem CID 74762646) has the molecular formula C20H9ClN4O6 and a molecular weight of 436.77 g/mol. Its IUPAC name is 2-[4-chloro-2-(2-cyano-4-nitrophenoxy)phenoxy]-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-[4-chloro-2-(2-cyano-4-nitrophenoxy)phenoxy]-5-nitrobenzonitrile
PubChem CID74762646
Molecular FormulaC20H9ClN4O6
Molecular Weight436.77 g/mol
Exact Mass436.02
IUPAC Name2-[4-chloro-2-(2-cyano-4-nitrophenoxy)phenoxy]-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1Oc1ccc(Cl)cc1Oc1ccc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C20H9ClN4O6/c21-14-1-4-19(30-17-5-2-15(24(26)27)7-12(17)10-22)20(9-14)31-18-6-3-16(25(28)29)8-13(18)11-23/h1-9H
InChIKeyFXXUXJLPGCBXLY-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

5-chloro-2-(2-methoxy-5-nitrophenoxy)benzonitrile
CID 62493404
2-(2-chloro-4-nitrophenoxy)-5-nitrobenzonitrile
CID 4269103
2-(2-bromo-5-nitrophenoxy)-5-chlorobenzonitrile
CID 103010062
5-nitro-2-(2,4,5-trichlorophenoxy)benzonitrile
CID 2686879
4-chloro-2-(4-nitrophenoxy)benzonitrile
CID 63092063
2-(2,3-dichlorophenoxy)-5-nitrobenzonitrile
CID 514836
2-(2-iodophenoxy)-5-nitrobenzonitrile
CID 47280369
4-(2-cyano-4-nitrophenoxy)-3-fluorobenzonitrile
CID 103792103
2-[(5-chloro-3-pyridinyl)oxy]-5-nitrobenzonitrile
CID 22148825
5-bromo-2-(5-chloro-2-nitrophenoxy)benzonitrile
CID 114891050
2-chloro-1-(2,4-dichlorophenoxy)-4-nitrobenzene
CID 2726875
4-chloro-2-(2-chloro-4-nitrophenoxy)aniline
CID 67390461

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-(2-cyano-4-nitrophenoxy)phenoxy]-5-nitrobenzonitrile?
The IUPAC name of 2-[4-chloro-2-(2-cyano-4-nitrophenoxy)phenoxy]-5-nitrobenzonitrile (CID 74762646) is 2-[4-chloro-2-(2-cyano-4-nitrophenoxy)phenoxy]-5-nitrobenzonitrile.
What is the SMILES notation for 2-[4-chloro-2-(2-cyano-4-nitrophenoxy)phenoxy]-5-nitrobenzonitrile?
The canonical SMILES for 2-[4-chloro-2-(2-cyano-4-nitrophenoxy)phenoxy]-5-nitrobenzonitrile is N#Cc1cc([N+](=O)[O-])ccc1Oc1ccc(Cl)cc1Oc1ccc([N+](=O)[O-])cc1C#N.
What is the InChIKey of 2-[4-chloro-2-(2-cyano-4-nitrophenoxy)phenoxy]-5-nitrobenzonitrile?
The InChIKey is FXXUXJLPGCBXLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H9ClN4O6/c21-14-1-4-19(30-17-5-2-15(24(26)27)7-12(17)10-22)20(9-14)31-18-6-3-16(25(28)29)8-13(18)11-23/h1-9H.
What are the key properties of 2-[4-chloro-2-(2-cyano-4-nitrophenoxy)phenoxy]-5-nitrobenzonitrile?
2-[4-chloro-2-(2-cyano-4-nitrophenoxy)phenoxy]-5-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 2-[4-chloro-2-(2-cyano-4-nitrophenoxy)phenoxy]-5-nitrobenzonitrile is sourced from PubChem (CID 74762646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).