2-(4-fluoro-2-nitrophenoxy)-4-methoxybenzonitrile

C14H9FN2O4 — CID 81297307

IUPAC2-(4-fluoro-2-nitrophenoxy)-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)c(Oc2ccc(F)cc2[N+](=O)[O-])c1
InChIInChI=1S/C14H9FN2O4/c1-20-11-4-2-9(8-16)14(7-11)21-13-5-3-10(15)6-12(13)17(18)19/h2-7H,1H3
InChIKeyQOEFDWGVRKWJEG-UHFFFAOYSA-N
MW288.23 g/mol
LogP3.41
Rot. Bonds4

About 2-(4-fluoro-2-nitrophenoxy)-4-methoxybenzonitrile

2-(4-fluoro-2-nitrophenoxy)-4-methoxybenzonitrile (PubChem CID 81297307) has the molecular formula C14H9FN2O4 and a molecular weight of 288.23 g/mol. Its IUPAC name is 2-(4-fluoro-2-nitrophenoxy)-4-methoxybenzonitrile.

Molecular Properties

Compound Name2-(4-fluoro-2-nitrophenoxy)-4-methoxybenzonitrile
PubChem CID81297307
Molecular FormulaC14H9FN2O4
Molecular Weight288.23 g/mol
Exact Mass288.05
IUPAC Name2-(4-fluoro-2-nitrophenoxy)-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)c(Oc2ccc(F)cc2[N+](=O)[O-])c1
InChIInChI=1S/C14H9FN2O4/c1-20-11-4-2-9(8-16)14(7-11)21-13-5-3-10(15)6-12(13)17(18)19/h2-7H,1H3
InChIKeyQOEFDWGVRKWJEG-UHFFFAOYSA-N
XLogP3.41
TPSA85.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.23
LogP ≤ 53.41
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

5-fluoro-2-(2-nitrophenoxy)benzonitrile
CID 63668372
2-(2-chloro-6-nitrophenoxy)-4-methoxybenzonitrile
CID 107716757
4-(5-fluoro-2-methylphenoxy)-2-nitrobenzonitrile
CID 102981647
1-(4-bromo-2-nitrophenoxy)-4-methoxy-2-nitrobenzene
CID 55502713
4-fluoro-1-(4-methylsulfonylphenoxy)-2-nitrobenzene
CID 60592221
2-(4-methoxy-3-nitrophenoxy)-5-methylbenzonitrile
CID 107928276
4-(2-bromo-4-fluorophenoxy)-3-nitrobenzonitrile
CID 34040057
2-(4-bromo-5-fluoro-2-nitrophenoxy)-4-methylbenzonitrile
CID 103483239
4-methoxy-2-[2-(trifluoromethyl)phenoxy]benzonitrile
CID 81296767
4-(4-chloro-2-nitrophenoxy)-2-methylbenzonitrile
CID 81281543
3-(5-methoxy-2-nitrophenoxy)pyridine-2-carbonitrile
CID 102702690
1-[3-fluoro-4-(4-fluoro-2-nitrophenoxy)phenyl]ethanone
CID 62368694

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-2-nitrophenoxy)-4-methoxybenzonitrile?
The IUPAC name of 2-(4-fluoro-2-nitrophenoxy)-4-methoxybenzonitrile (CID 81297307) is 2-(4-fluoro-2-nitrophenoxy)-4-methoxybenzonitrile.
What is the SMILES notation for 2-(4-fluoro-2-nitrophenoxy)-4-methoxybenzonitrile?
The canonical SMILES for 2-(4-fluoro-2-nitrophenoxy)-4-methoxybenzonitrile is COc1ccc(C#N)c(Oc2ccc(F)cc2[N+](=O)[O-])c1.
What is the InChIKey of 2-(4-fluoro-2-nitrophenoxy)-4-methoxybenzonitrile?
The InChIKey is QOEFDWGVRKWJEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9FN2O4/c1-20-11-4-2-9(8-16)14(7-11)21-13-5-3-10(15)6-12(13)17(18)19/h2-7H,1H3.
What are the key properties of 2-(4-fluoro-2-nitrophenoxy)-4-methoxybenzonitrile?
2-(4-fluoro-2-nitrophenoxy)-4-methoxybenzonitrile has a molecular weight of 288.23 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-2-nitrophenoxy)-4-methoxybenzonitrile is sourced from PubChem (CID 81297307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).