4-(5-fluoro-2-methylphenoxy)-2-nitrobenzonitrile

C14H9FN2O3 — CID 102981647

IUPAC4-(5-fluoro-2-methylphenoxy)-2-nitrobenzonitrile
SMILESCc1ccc(F)cc1Oc1ccc(C#N)c([N+](=O)[O-])c1
InChIInChI=1S/C14H9FN2O3/c1-9-2-4-11(15)6-14(9)20-12-5-3-10(8-16)13(7-12)17(18)19/h2-7H,1H3
InChIKeyMICHSFIRJCZRIG-UHFFFAOYSA-N
MW272.24 g/mol
LogP3.71
Rot. Bonds3

About 4-(5-fluoro-2-methylphenoxy)-2-nitrobenzonitrile

4-(5-fluoro-2-methylphenoxy)-2-nitrobenzonitrile (PubChem CID 102981647) has the molecular formula C14H9FN2O3 and a molecular weight of 272.24 g/mol. Its IUPAC name is 4-(5-fluoro-2-methylphenoxy)-2-nitrobenzonitrile.

Molecular Properties

Compound Name4-(5-fluoro-2-methylphenoxy)-2-nitrobenzonitrile
PubChem CID102981647
Molecular FormulaC14H9FN2O3
Molecular Weight272.24 g/mol
Exact Mass272.06
IUPAC Name4-(5-fluoro-2-methylphenoxy)-2-nitrobenzonitrile
SMILESCc1ccc(F)cc1Oc1ccc(C#N)c([N+](=O)[O-])c1
InChIInChI=1S/C14H9FN2O3/c1-9-2-4-11(15)6-14(9)20-12-5-3-10(8-16)13(7-12)17(18)19/h2-7H,1H3
InChIKeyMICHSFIRJCZRIG-UHFFFAOYSA-N
XLogP3.71
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.24
LogP ≤ 53.71
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-methyl-4-(2-methyl-5-nitrophenoxy)benzonitrile
CID 81282527
2-(4-fluoro-2-nitrophenoxy)-4-methoxybenzonitrile
CID 81297307
4-(5-fluoro-2-methylphenoxy)pyridine-2-carbonitrile
CID 102981648
2-(4-methoxy-3-nitrophenoxy)-5-methylbenzonitrile
CID 107928276
4-(4-cyano-3-methylphenoxy)-3-nitrobenzonitrile
CID 81273442
4-(4-chloro-2-nitrophenoxy)-2-methylbenzonitrile
CID 81281543
5-fluoro-2-(2-nitrophenoxy)benzonitrile
CID 63668372
3-(3,4-dimethylphenoxy)-4-nitrobenzonitrile
CID 133477922
[4-(5-fluoro-2-nitrophenoxy)-2-methylphenyl]methanol
CID 62134721
1-(4-fluorophenoxy)-4-methyl-2-nitrobenzene
CID 133413588
4-[4-(aminomethyl)phenoxy]-2-nitrobenzonitrile
CID 106485588
3-(4-methyl-3-nitrophenoxy)benzonitrile
CID 54059022

Frequently Asked Questions

What is the IUPAC name of 4-(5-fluoro-2-methylphenoxy)-2-nitrobenzonitrile?
The IUPAC name of 4-(5-fluoro-2-methylphenoxy)-2-nitrobenzonitrile (CID 102981647) is 4-(5-fluoro-2-methylphenoxy)-2-nitrobenzonitrile.
What is the SMILES notation for 4-(5-fluoro-2-methylphenoxy)-2-nitrobenzonitrile?
The canonical SMILES for 4-(5-fluoro-2-methylphenoxy)-2-nitrobenzonitrile is Cc1ccc(F)cc1Oc1ccc(C#N)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(5-fluoro-2-methylphenoxy)-2-nitrobenzonitrile?
The InChIKey is MICHSFIRJCZRIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9FN2O3/c1-9-2-4-11(15)6-14(9)20-12-5-3-10(8-16)13(7-12)17(18)19/h2-7H,1H3.
What are the key properties of 4-(5-fluoro-2-methylphenoxy)-2-nitrobenzonitrile?
4-(5-fluoro-2-methylphenoxy)-2-nitrobenzonitrile has a molecular weight of 272.24 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-fluoro-2-methylphenoxy)-2-nitrobenzonitrile is sourced from PubChem (CID 102981647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).