4,5,6-trifluoro-2-(3-methoxyphenyl)-3-oxo-1H-isoindole-1-carbonitrile

C16H9F3N2O2 — CID 110448810

IUPAC4,5,6-trifluoro-2-(3-methoxyphenyl)-3-oxo-1H-isoindole-1-carbonitrile
SMILESCOc1cccc(N2C(=O)c3c(cc(F)c(F)c3F)C2C#N)c1
InChIInChI=1S/C16H9F3N2O2/c1-23-9-4-2-3-8(5-9)21-12(7-20)10-6-11(17)14(18)15(19)13(10)16(21)22/h2-6,12H,1H3
InChIKeyDDXOHCITIVKNRG-UHFFFAOYSA-N
MW318.25 g/mol
LogP3.34
Rot. Bonds2

About 4,5,6-trifluoro-2-(3-methoxyphenyl)-3-oxo-1H-isoindole-1-carbonitrile

4,5,6-trifluoro-2-(3-methoxyphenyl)-3-oxo-1H-isoindole-1-carbonitrile (PubChem CID 110448810) has the molecular formula C16H9F3N2O2 and a molecular weight of 318.25 g/mol. Its IUPAC name is 4,5,6-trifluoro-2-(3-methoxyphenyl)-3-oxo-1H-isoindole-1-carbonitrile.

Molecular Properties

Compound Name4,5,6-trifluoro-2-(3-methoxyphenyl)-3-oxo-1H-isoindole-1-carbonitrile
PubChem CID110448810
Molecular FormulaC16H9F3N2O2
Molecular Weight318.25 g/mol
Exact Mass318.06
IUPAC Name4,5,6-trifluoro-2-(3-methoxyphenyl)-3-oxo-1H-isoindole-1-carbonitrile
SMILESCOc1cccc(N2C(=O)c3c(cc(F)c(F)c3F)C2C#N)c1
InChIInChI=1S/C16H9F3N2O2/c1-23-9-4-2-3-8(5-9)21-12(7-20)10-6-11(17)14(18)15(19)13(10)16(21)22/h2-6,12H,1H3
InChIKeyDDXOHCITIVKNRG-UHFFFAOYSA-N
XLogP3.34
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.25
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5,6-trifluoro-2-(3-methoxyphenyl)-3-oxo-1H-isoindole-1-carbonitrile?
The IUPAC name of 4,5,6-trifluoro-2-(3-methoxyphenyl)-3-oxo-1H-isoindole-1-carbonitrile (CID 110448810) is 4,5,6-trifluoro-2-(3-methoxyphenyl)-3-oxo-1H-isoindole-1-carbonitrile.
What is the SMILES notation for 4,5,6-trifluoro-2-(3-methoxyphenyl)-3-oxo-1H-isoindole-1-carbonitrile?
The canonical SMILES for 4,5,6-trifluoro-2-(3-methoxyphenyl)-3-oxo-1H-isoindole-1-carbonitrile is COc1cccc(N2C(=O)c3c(cc(F)c(F)c3F)C2C#N)c1.
What is the InChIKey of 4,5,6-trifluoro-2-(3-methoxyphenyl)-3-oxo-1H-isoindole-1-carbonitrile?
The InChIKey is DDXOHCITIVKNRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F3N2O2/c1-23-9-4-2-3-8(5-9)21-12(7-20)10-6-11(17)14(18)15(19)13(10)16(21)22/h2-6,12H,1H3.
What are the key properties of 4,5,6-trifluoro-2-(3-methoxyphenyl)-3-oxo-1H-isoindole-1-carbonitrile?
4,5,6-trifluoro-2-(3-methoxyphenyl)-3-oxo-1H-isoindole-1-carbonitrile has a molecular weight of 318.25 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6-trifluoro-2-(3-methoxyphenyl)-3-oxo-1H-isoindole-1-carbonitrile is sourced from PubChem (CID 110448810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).