3-(2,6-dichloro-4-nitrophenoxy)-5-fluorobenzonitrile

C13H5Cl2FN2O3 — CID 102818074

IUPAC3-(2,6-dichloro-4-nitrophenoxy)-5-fluorobenzonitrile
SMILESN#Cc1cc(F)cc(Oc2c(Cl)cc([N+](=O)[O-])cc2Cl)c1
InChIInChI=1S/C13H5Cl2FN2O3/c14-11-4-9(18(19)20)5-12(15)13(11)21-10-2-7(6-17)1-8(16)3-10/h1-5H
InChIKeySAZYOINSONZGLV-UHFFFAOYSA-N
MW327.10 g/mol
LogP4.70
Rot. Bonds3

About 3-(2,6-dichloro-4-nitrophenoxy)-5-fluorobenzonitrile

3-(2,6-dichloro-4-nitrophenoxy)-5-fluorobenzonitrile (PubChem CID 102818074) has the molecular formula C13H5Cl2FN2O3 and a molecular weight of 327.10 g/mol. Its IUPAC name is 3-(2,6-dichloro-4-nitrophenoxy)-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-(2,6-dichloro-4-nitrophenoxy)-5-fluorobenzonitrile
PubChem CID102818074
Molecular FormulaC13H5Cl2FN2O3
Molecular Weight327.10 g/mol
Exact Mass325.97
IUPAC Name3-(2,6-dichloro-4-nitrophenoxy)-5-fluorobenzonitrile
SMILESN#Cc1cc(F)cc(Oc2c(Cl)cc([N+](=O)[O-])cc2Cl)c1
InChIInChI=1S/C13H5Cl2FN2O3/c14-11-4-9(18(19)20)5-12(15)13(11)21-10-2-7(6-17)1-8(16)3-10/h1-5H
InChIKeySAZYOINSONZGLV-UHFFFAOYSA-N
XLogP4.70
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.10
LogP ≤ 54.70
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-fluoro-5-(3-nitrophenoxy)benzonitrile
CID 102818009
2-chloro-1-(3-fluoro-5-nitrophenoxy)-4-nitrobenzene
CID 80753164
4-(3-cyano-5-fluorophenoxy)-3-nitrobenzonitrile
CID 102818063
3-(3-chloro-4-fluorophenoxy)-5-fluorobenzonitrile
CID 102818128
2-(3-bromo-4-fluorophenoxy)-1,3-dichloro-5-nitrobenzene
CID 106891272
3,5-dinitrobenzonitrile
CID 20062
4-(2,6-dichloro-4-nitrophenoxy)aniline
CID 106891919
3-(4-chloro-3,5-dimethylphenoxy)-5-fluorobenzonitrile
CID 102817962
4-(3,5-difluorophenoxy)-3,5-difluorobenzonitrile
CID 81283851
2-fluoro-4-(3-fluoro-5-nitrophenoxy)benzonitrile
CID 80752891
3-(3-chloro-2-fluorophenoxy)-5-fluorobenzonitrile
CID 102818270
5-bromo-2-(2,6-dichloro-4-nitrophenoxy)benzonitrile
CID 114891045

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichloro-4-nitrophenoxy)-5-fluorobenzonitrile?
The IUPAC name of 3-(2,6-dichloro-4-nitrophenoxy)-5-fluorobenzonitrile (CID 102818074) is 3-(2,6-dichloro-4-nitrophenoxy)-5-fluorobenzonitrile.
What is the SMILES notation for 3-(2,6-dichloro-4-nitrophenoxy)-5-fluorobenzonitrile?
The canonical SMILES for 3-(2,6-dichloro-4-nitrophenoxy)-5-fluorobenzonitrile is N#Cc1cc(F)cc(Oc2c(Cl)cc([N+](=O)[O-])cc2Cl)c1.
What is the InChIKey of 3-(2,6-dichloro-4-nitrophenoxy)-5-fluorobenzonitrile?
The InChIKey is SAZYOINSONZGLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5Cl2FN2O3/c14-11-4-9(18(19)20)5-12(15)13(11)21-10-2-7(6-17)1-8(16)3-10/h1-5H.
What are the key properties of 3-(2,6-dichloro-4-nitrophenoxy)-5-fluorobenzonitrile?
3-(2,6-dichloro-4-nitrophenoxy)-5-fluorobenzonitrile has a molecular weight of 327.10 g/mol, XLogP of 4.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dichloro-4-nitrophenoxy)-5-fluorobenzonitrile is sourced from PubChem (CID 102818074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).