3-chloro-4-(2-fluoro-6-nitrophenoxy)benzonitrile

C13H6ClFN2O3 — CID 104831691

IUPAC3-chloro-4-(2-fluoro-6-nitrophenoxy)benzonitrile
SMILESN#Cc1ccc(Oc2c(F)cccc2[N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C13H6ClFN2O3/c14-9-6-8(7-16)4-5-12(9)20-13-10(15)2-1-3-11(13)17(18)19/h1-6H
InChIKeyQVRARXZFKRVZCU-UHFFFAOYSA-N
MW292.65 g/mol
LogP4.05
Rot. Bonds3

About 3-chloro-4-(2-fluoro-6-nitrophenoxy)benzonitrile

3-chloro-4-(2-fluoro-6-nitrophenoxy)benzonitrile (PubChem CID 104831691) has the molecular formula C13H6ClFN2O3 and a molecular weight of 292.65 g/mol. Its IUPAC name is 3-chloro-4-(2-fluoro-6-nitrophenoxy)benzonitrile.

Molecular Properties

Compound Name3-chloro-4-(2-fluoro-6-nitrophenoxy)benzonitrile
PubChem CID104831691
Molecular FormulaC13H6ClFN2O3
Molecular Weight292.65 g/mol
Exact Mass292.01
IUPAC Name3-chloro-4-(2-fluoro-6-nitrophenoxy)benzonitrile
SMILESN#Cc1ccc(Oc2c(F)cccc2[N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C13H6ClFN2O3/c14-9-6-8(7-16)4-5-12(9)20-13-10(15)2-1-3-11(13)17(18)19/h1-6H
InChIKeyQVRARXZFKRVZCU-UHFFFAOYSA-N
XLogP4.05
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.65
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-chloro-4-(2-nitrophenoxy)benzonitrile
CID 11708872
3-chloro-4-(3-fluoro-4-nitrophenoxy)benzonitrile
CID 63088716
3-(2-chloro-4-fluorophenoxy)-4-nitrobenzonitrile
CID 133477901
(1S)-1-[3-chloro-4-(2-fluoro-6-nitrophenoxy)phenyl]ethanol
CID 104831920
(2-chloro-4-cyanophenyl) 2-nitrobenzenesulfonate
CID 26531629
3-fluoro-4-[(2-fluoro-6-nitrophenoxy)methyl]benzonitrile
CID 104831710
4-(4-chloro-2-nitrophenoxy)-3-fluorobenzonitrile
CID 43657467
4-(2-chloro-4-cyanophenoxy)-3-fluorobenzonitrile
CID 107664801
2,3,5-trichloro-6-(2-fluoro-6-nitrophenoxy)pyridine
CID 102749797
4-(5-chloro-2-nitrophenoxy)-3,5-difluorobenzonitrile
CID 81287464
8-nitronaphthalene-2-carbonitrile
CID 12060830
4-(2-chloro-5-nitrophenoxy)-3-fluorobenzonitrile
CID 63992371

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(2-fluoro-6-nitrophenoxy)benzonitrile?
The IUPAC name of 3-chloro-4-(2-fluoro-6-nitrophenoxy)benzonitrile (CID 104831691) is 3-chloro-4-(2-fluoro-6-nitrophenoxy)benzonitrile.
What is the SMILES notation for 3-chloro-4-(2-fluoro-6-nitrophenoxy)benzonitrile?
The canonical SMILES for 3-chloro-4-(2-fluoro-6-nitrophenoxy)benzonitrile is N#Cc1ccc(Oc2c(F)cccc2[N+](=O)[O-])c(Cl)c1.
What is the InChIKey of 3-chloro-4-(2-fluoro-6-nitrophenoxy)benzonitrile?
The InChIKey is QVRARXZFKRVZCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6ClFN2O3/c14-9-6-8(7-16)4-5-12(9)20-13-10(15)2-1-3-11(13)17(18)19/h1-6H.
What are the key properties of 3-chloro-4-(2-fluoro-6-nitrophenoxy)benzonitrile?
3-chloro-4-(2-fluoro-6-nitrophenoxy)benzonitrile has a molecular weight of 292.65 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(2-fluoro-6-nitrophenoxy)benzonitrile is sourced from PubChem (CID 104831691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).