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

C16H9FN2O2 — CID 67679668

IUPAC2-[(1,3-dioxoisoindol-2-yl)methyl]-3-fluorobenzonitrile
SMILESN#Cc1cccc(F)c1CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H9FN2O2/c17-14-7-3-4-10(8-18)13(14)9-19-15(20)11-5-1-2-6-12(11)16(19)21/h1-7H,9H2
InChIKeyQOKYTDRHQAAAFH-UHFFFAOYSA-N
MW280.26 g/mol
LogP2.49
Rot. Bonds2

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

2-[(1,3-dioxoisoindol-2-yl)methyl]-3-fluorobenzonitrile (PubChem CID 67679668) has the molecular formula C16H9FN2O2 and a molecular weight of 280.26 g/mol. Its IUPAC name is 2-[(1,3-dioxoisoindol-2-yl)methyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name2-[(1,3-dioxoisoindol-2-yl)methyl]-3-fluorobenzonitrile
PubChem CID67679668
Molecular FormulaC16H9FN2O2
Molecular Weight280.26 g/mol
Exact Mass280.06
IUPAC Name2-[(1,3-dioxoisoindol-2-yl)methyl]-3-fluorobenzonitrile
SMILESN#Cc1cccc(F)c1CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H9FN2O2/c17-14-7-3-4-10(8-18)13(14)9-19-15(20)11-5-1-2-6-12(11)16(19)21/h1-7H,9H2
InChIKeyQOKYTDRHQAAAFH-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 2-[(1,3-dioxoisoindol-2-yl)methyl]-3-fluorobenzonitrile?
The IUPAC name of 2-[(1,3-dioxoisoindol-2-yl)methyl]-3-fluorobenzonitrile (CID 67679668) is 2-[(1,3-dioxoisoindol-2-yl)methyl]-3-fluorobenzonitrile.
What is the SMILES notation for 2-[(1,3-dioxoisoindol-2-yl)methyl]-3-fluorobenzonitrile?
The canonical SMILES for 2-[(1,3-dioxoisoindol-2-yl)methyl]-3-fluorobenzonitrile is N#Cc1cccc(F)c1CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[(1,3-dioxoisoindol-2-yl)methyl]-3-fluorobenzonitrile?
The InChIKey is QOKYTDRHQAAAFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9FN2O2/c17-14-7-3-4-10(8-18)13(14)9-19-15(20)11-5-1-2-6-12(11)16(19)21/h1-7H,9H2.
What are the key properties of 2-[(1,3-dioxoisoindol-2-yl)methyl]-3-fluorobenzonitrile?
2-[(1,3-dioxoisoindol-2-yl)methyl]-3-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 2-[(1,3-dioxoisoindol-2-yl)methyl]-3-fluorobenzonitrile is sourced from PubChem (CID 67679668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).