4-[(1,3-dioxoisoindol-2-yl)methyl]-2-fluorobenzonitrile

C16H9FN2O2 — CID 23551876

IUPAC4-[(1,3-dioxoisoindol-2-yl)methyl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(CN2C(=O)c3ccccc3C2=O)cc1F
InChIInChI=1S/C16H9FN2O2/c17-14-7-10(5-6-11(14)8-18)9-19-15(20)12-3-1-2-4-13(12)16(19)21/h1-7H,9H2
InChIKeyZHETYOCOSCHYLL-UHFFFAOYSA-N
MW280.26 g/mol
LogP2.49
Rot. Bonds2

About 4-[(1,3-dioxoisoindol-2-yl)methyl]-2-fluorobenzonitrile

4-[(1,3-dioxoisoindol-2-yl)methyl]-2-fluorobenzonitrile (PubChem CID 23551876) has the molecular formula C16H9FN2O2 and a molecular weight of 280.26 g/mol. Its IUPAC name is 4-[(1,3-dioxoisoindol-2-yl)methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[(1,3-dioxoisoindol-2-yl)methyl]-2-fluorobenzonitrile
PubChem CID23551876
Molecular FormulaC16H9FN2O2
Molecular Weight280.26 g/mol
Exact Mass280.06
IUPAC Name4-[(1,3-dioxoisoindol-2-yl)methyl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(CN2C(=O)c3ccccc3C2=O)cc1F
InChIInChI=1S/C16H9FN2O2/c17-14-7-10(5-6-11(14)8-18)9-19-15(20)12-3-1-2-4-13(12)16(19)21/h1-7H,9H2
InChIKeyZHETYOCOSCHYLL-UHFFFAOYSA-N
XLogP2.49
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.26
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1,3-dioxoisoindol-2-yl)methyl]-2-fluorobenzonitrile?
The IUPAC name of 4-[(1,3-dioxoisoindol-2-yl)methyl]-2-fluorobenzonitrile (CID 23551876) is 4-[(1,3-dioxoisoindol-2-yl)methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[(1,3-dioxoisoindol-2-yl)methyl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[(1,3-dioxoisoindol-2-yl)methyl]-2-fluorobenzonitrile is N#Cc1ccc(CN2C(=O)c3ccccc3C2=O)cc1F.
What is the InChIKey of 4-[(1,3-dioxoisoindol-2-yl)methyl]-2-fluorobenzonitrile?
The InChIKey is ZHETYOCOSCHYLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9FN2O2/c17-14-7-10(5-6-11(14)8-18)9-19-15(20)12-3-1-2-4-13(12)16(19)21/h1-7H,9H2.
What are the key properties of 4-[(1,3-dioxoisoindol-2-yl)methyl]-2-fluorobenzonitrile?
4-[(1,3-dioxoisoindol-2-yl)methyl]-2-fluorobenzonitrile has a molecular weight of 280.26 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,3-dioxoisoindol-2-yl)methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 23551876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).