3-(2-chloro-4-fluorophenoxy)-4-nitrobenzonitrile

C13H6ClFN2O3 — CID 133477901

IUPAC3-(2-chloro-4-fluorophenoxy)-4-nitrobenzonitrile
SMILESN#Cc1ccc([N+](=O)[O-])c(Oc2ccc(F)cc2Cl)c1
InChIInChI=1S/C13H6ClFN2O3/c14-10-6-9(15)2-4-12(10)20-13-5-8(7-16)1-3-11(13)17(18)19/h1-6H
InChIKeyRMDVVJJSZNABAH-UHFFFAOYSA-N
MW292.65 g/mol
LogP4.05
Rot. Bonds3

About 3-(2-chloro-4-fluorophenoxy)-4-nitrobenzonitrile

3-(2-chloro-4-fluorophenoxy)-4-nitrobenzonitrile (PubChem CID 133477901) has the molecular formula C13H6ClFN2O3 and a molecular weight of 292.65 g/mol. Its IUPAC name is 3-(2-chloro-4-fluorophenoxy)-4-nitrobenzonitrile.

Molecular Properties

Compound Name3-(2-chloro-4-fluorophenoxy)-4-nitrobenzonitrile
PubChem CID133477901
Molecular FormulaC13H6ClFN2O3
Molecular Weight292.65 g/mol
Exact Mass292.01
IUPAC Name3-(2-chloro-4-fluorophenoxy)-4-nitrobenzonitrile
SMILESN#Cc1ccc([N+](=O)[O-])c(Oc2ccc(F)cc2Cl)c1
InChIInChI=1S/C13H6ClFN2O3/c14-10-6-9(15)2-4-12(10)20-13-5-8(7-16)1-3-11(13)17(18)19/h1-6H
InChIKeyRMDVVJJSZNABAH-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
4-(2-chloro-4-fluorophenoxy)-3-fluorobenzonitrile
CID 54880085
4-amino-3-(2-chloro-4-fluorophenoxy)benzonitrile
CID 104712633
3-chloro-4-(2-fluoro-6-nitrophenoxy)benzonitrile
CID 104831691
3-chloro-4-[(5-fluoro-2-nitrophenoxy)methyl]benzonitrile
CID 102665895
4-(2-bromo-4-fluorophenoxy)-3-nitrobenzonitrile
CID 34040057
3-chloro-4-(5-fluoro-2-nitrophenoxy)benzoic acid
CID 62378183
4-(4-chloro-2-nitrophenoxy)-3-fluorobenzonitrile
CID 43657467
4-(2-chloro-4-nitrophenoxy)-3-methoxybenzonitrile
CID 9195338
3-chloro-4-(4-fluoro-2-methoxyphenoxy)benzonitrile
CID 11644815
5-fluoro-2-(2-nitrophenoxy)benzonitrile
CID 63668372

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-fluorophenoxy)-4-nitrobenzonitrile?
The IUPAC name of 3-(2-chloro-4-fluorophenoxy)-4-nitrobenzonitrile (CID 133477901) is 3-(2-chloro-4-fluorophenoxy)-4-nitrobenzonitrile.
What is the SMILES notation for 3-(2-chloro-4-fluorophenoxy)-4-nitrobenzonitrile?
The canonical SMILES for 3-(2-chloro-4-fluorophenoxy)-4-nitrobenzonitrile is N#Cc1ccc([N+](=O)[O-])c(Oc2ccc(F)cc2Cl)c1.
What is the InChIKey of 3-(2-chloro-4-fluorophenoxy)-4-nitrobenzonitrile?
The InChIKey is RMDVVJJSZNABAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6ClFN2O3/c14-10-6-9(15)2-4-12(10)20-13-5-8(7-16)1-3-11(13)17(18)19/h1-6H.
What are the key properties of 3-(2-chloro-4-fluorophenoxy)-4-nitrobenzonitrile?
3-(2-chloro-4-fluorophenoxy)-4-nitrobenzonitrile 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-(2-chloro-4-fluorophenoxy)-4-nitrobenzonitrile is sourced from PubChem (CID 133477901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).