2-chloro-6-[3-(difluoromethoxy)-4-nitrophenoxy]benzonitrile

C14H7ClF2N2O4 — CID 133428157

IUPAC2-chloro-6-[3-(difluoromethoxy)-4-nitrophenoxy]benzonitrile
SMILESN#Cc1c(Cl)cccc1Oc1ccc([N+](=O)[O-])c(OC(F)F)c1
InChIInChI=1S/C14H7ClF2N2O4/c15-10-2-1-3-12(9(10)7-18)22-8-4-5-11(19(20)21)13(6-8)23-14(16)17/h1-6,14H
InChIKeyUQLNJYSNWFFOGC-UHFFFAOYSA-N
MW340.67 g/mol
LogP4.51
Rot. Bonds5

About 2-chloro-6-[3-(difluoromethoxy)-4-nitrophenoxy]benzonitrile

2-chloro-6-[3-(difluoromethoxy)-4-nitrophenoxy]benzonitrile (PubChem CID 133428157) has the molecular formula C14H7ClF2N2O4 and a molecular weight of 340.67 g/mol. Its IUPAC name is 2-chloro-6-[3-(difluoromethoxy)-4-nitrophenoxy]benzonitrile.

Molecular Properties

Compound Name2-chloro-6-[3-(difluoromethoxy)-4-nitrophenoxy]benzonitrile
PubChem CID133428157
Molecular FormulaC14H7ClF2N2O4
Molecular Weight340.67 g/mol
Exact Mass340.01
IUPAC Name2-chloro-6-[3-(difluoromethoxy)-4-nitrophenoxy]benzonitrile
SMILESN#Cc1c(Cl)cccc1Oc1ccc([N+](=O)[O-])c(OC(F)F)c1
InChIInChI=1S/C14H7ClF2N2O4/c15-10-2-1-3-12(9(10)7-18)22-8-4-5-11(19(20)21)13(6-8)23-14(16)17/h1-6,14H
InChIKeyUQLNJYSNWFFOGC-UHFFFAOYSA-N
XLogP4.51
TPSA85.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.67
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2-bromo-6-(3-chloro-4-nitrophenoxy)benzonitrile
CID 114881660
3-[3-(difluoromethoxy)-4-nitrophenoxy]-2-nitropyridine
CID 133424660
3-[3-(difluoromethoxy)-4-nitrophenoxy]-2-fluoropyridine
CID 133429240
2-chloro-6-[6-(3-chloro-2-cyanophenoxy)naphthalen-2-yl]oxybenzonitrile
CID 58559891
2-(3-cyano-4-nitrophenoxy)-6-fluorobenzonitrile
CID 115501499
2-chloro-6-(2-fluoro-5-methyl-4-nitrophenoxy)benzonitrile
CID 114416625
2-chloro-4-(2-nitrophenoxy)benzonitrile
CID 62947163
2-bromo-1-(difluoromethoxy)-3-nitrobenzene;2-(difluoromethoxy)-6-nitrobenzonitrile
CID 157238768
1-chloro-3-(3-fluoro-4-nitrophenoxy)-2-nitrobenzene
CID 104835402
5-(3-chloro-2-fluorophenoxy)-2-nitroaniline
CID 106752111
[3-(difluoromethoxy)-4-nitrophenyl] acetate
CID 91579036
2-chloro-6-(4-iodophenoxy)benzonitrile
CID 60701773

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[3-(difluoromethoxy)-4-nitrophenoxy]benzonitrile?
The IUPAC name of 2-chloro-6-[3-(difluoromethoxy)-4-nitrophenoxy]benzonitrile (CID 133428157) is 2-chloro-6-[3-(difluoromethoxy)-4-nitrophenoxy]benzonitrile.
What is the SMILES notation for 2-chloro-6-[3-(difluoromethoxy)-4-nitrophenoxy]benzonitrile?
The canonical SMILES for 2-chloro-6-[3-(difluoromethoxy)-4-nitrophenoxy]benzonitrile is N#Cc1c(Cl)cccc1Oc1ccc([N+](=O)[O-])c(OC(F)F)c1.
What is the InChIKey of 2-chloro-6-[3-(difluoromethoxy)-4-nitrophenoxy]benzonitrile?
The InChIKey is UQLNJYSNWFFOGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7ClF2N2O4/c15-10-2-1-3-12(9(10)7-18)22-8-4-5-11(19(20)21)13(6-8)23-14(16)17/h1-6,14H.
What are the key properties of 2-chloro-6-[3-(difluoromethoxy)-4-nitrophenoxy]benzonitrile?
2-chloro-6-[3-(difluoromethoxy)-4-nitrophenoxy]benzonitrile has a molecular weight of 340.67 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[3-(difluoromethoxy)-4-nitrophenoxy]benzonitrile is sourced from PubChem (CID 133428157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).