2-chloro-6-(2-fluoro-5-methyl-4-nitrophenoxy)benzonitrile

C14H8ClFN2O3 — CID 114416625

IUPAC2-chloro-6-(2-fluoro-5-methyl-4-nitrophenoxy)benzonitrile
SMILESCc1cc(Oc2cccc(Cl)c2C#N)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H8ClFN2O3/c1-8-5-14(11(16)6-12(8)18(19)20)21-13-4-2-3-10(15)9(13)7-17/h2-6H,1H3
InChIKeyFOWQCPBQZQFKGD-UHFFFAOYSA-N
MW306.68 g/mol
LogP4.36
Rot. Bonds3

About 2-chloro-6-(2-fluoro-5-methyl-4-nitrophenoxy)benzonitrile

2-chloro-6-(2-fluoro-5-methyl-4-nitrophenoxy)benzonitrile (PubChem CID 114416625) has the molecular formula C14H8ClFN2O3 and a molecular weight of 306.68 g/mol. Its IUPAC name is 2-chloro-6-(2-fluoro-5-methyl-4-nitrophenoxy)benzonitrile.

Molecular Properties

Compound Name2-chloro-6-(2-fluoro-5-methyl-4-nitrophenoxy)benzonitrile
PubChem CID114416625
Molecular FormulaC14H8ClFN2O3
Molecular Weight306.68 g/mol
Exact Mass306.02
IUPAC Name2-chloro-6-(2-fluoro-5-methyl-4-nitrophenoxy)benzonitrile
SMILESCc1cc(Oc2cccc(Cl)c2C#N)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H8ClFN2O3/c1-8-5-14(11(16)6-12(8)18(19)20)21-13-4-2-3-10(15)9(13)7-17/h2-6H,1H3
InChIKeyFOWQCPBQZQFKGD-UHFFFAOYSA-N
XLogP4.36
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.68
LogP ≤ 54.36
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

2-(2,5-dimethyl-4-nitrophenoxy)-6-fluorobenzonitrile
CID 78916032
[2-chloro-6-(2-fluoro-5-methyl-4-nitrophenoxy)phenyl]methanamine
CID 114417401
2-(2-fluoro-5-methyl-4-nitrophenoxy)-5-methylbenzonitrile
CID 107928265
3-(2-fluoro-5-methyl-4-nitrophenoxy)pyridine-4-carbonitrile
CID 114416641
3-(2-fluoro-5-methyl-4-nitrophenoxy)pyridazine-4-carbonitrile
CID 114416620
4-(2,5-dimethyl-4-nitrophenoxy)-3-fluorobenzonitrile
CID 63180886
2-chloro-6-[3-(difluoromethoxy)-4-nitrophenoxy]benzonitrile
CID 133428157
2-chloro-6-(2-chlorophenoxy)benzonitrile
CID 60701753
1-[2-(2-fluoro-5-methyl-4-nitrophenoxy)phenyl]ethanol
CID 114417033
1-[2-(bromomethyl)-3-chlorophenoxy]-2,5-dimethyl-4-nitrobenzene
CID 107088451
4-chloro-6-(2-fluoro-5-methyl-4-nitrophenoxy)-2-methylpyrimidine
CID 114416597
2-bromo-6-(4-chloro-2-nitrophenoxy)benzonitrile
CID 114881564

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(2-fluoro-5-methyl-4-nitrophenoxy)benzonitrile?
The IUPAC name of 2-chloro-6-(2-fluoro-5-methyl-4-nitrophenoxy)benzonitrile (CID 114416625) is 2-chloro-6-(2-fluoro-5-methyl-4-nitrophenoxy)benzonitrile.
What is the SMILES notation for 2-chloro-6-(2-fluoro-5-methyl-4-nitrophenoxy)benzonitrile?
The canonical SMILES for 2-chloro-6-(2-fluoro-5-methyl-4-nitrophenoxy)benzonitrile is Cc1cc(Oc2cccc(Cl)c2C#N)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 2-chloro-6-(2-fluoro-5-methyl-4-nitrophenoxy)benzonitrile?
The InChIKey is FOWQCPBQZQFKGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClFN2O3/c1-8-5-14(11(16)6-12(8)18(19)20)21-13-4-2-3-10(15)9(13)7-17/h2-6H,1H3.
What are the key properties of 2-chloro-6-(2-fluoro-5-methyl-4-nitrophenoxy)benzonitrile?
2-chloro-6-(2-fluoro-5-methyl-4-nitrophenoxy)benzonitrile has a molecular weight of 306.68 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(2-fluoro-5-methyl-4-nitrophenoxy)benzonitrile is sourced from PubChem (CID 114416625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).