2-[(1,3-dioxoisoindol-2-yl)methyl]-5-fluorobenzonitrile

C16H9FN2O2 — CID 21069777

IUPAC2-[(1,3-dioxoisoindol-2-yl)methyl]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)ccc1CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H9FN2O2/c17-12-6-5-10(11(7-12)8-18)9-19-15(20)13-3-1-2-4-14(13)16(19)21/h1-7H,9H2
InChIKeyMDLDXBCDOFDVSR-UHFFFAOYSA-N
MW280.26 g/mol
LogP2.49
Rot. Bonds2

About 2-[(1,3-dioxoisoindol-2-yl)methyl]-5-fluorobenzonitrile

2-[(1,3-dioxoisoindol-2-yl)methyl]-5-fluorobenzonitrile (PubChem CID 21069777) 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]-5-fluorobenzonitrile.

Molecular Properties

Compound Name2-[(1,3-dioxoisoindol-2-yl)methyl]-5-fluorobenzonitrile
PubChem CID21069777
Molecular FormulaC16H9FN2O2
Molecular Weight280.26 g/mol
Exact Mass280.06
IUPAC Name2-[(1,3-dioxoisoindol-2-yl)methyl]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)ccc1CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H9FN2O2/c17-12-6-5-10(11(7-12)8-18)9-19-15(20)13-3-1-2-4-14(13)16(19)21/h1-7H,9H2
InChIKeyMDLDXBCDOFDVSR-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]-5-fluorobenzonitrile?
The IUPAC name of 2-[(1,3-dioxoisoindol-2-yl)methyl]-5-fluorobenzonitrile (CID 21069777) is 2-[(1,3-dioxoisoindol-2-yl)methyl]-5-fluorobenzonitrile.
What is the SMILES notation for 2-[(1,3-dioxoisoindol-2-yl)methyl]-5-fluorobenzonitrile?
The canonical SMILES for 2-[(1,3-dioxoisoindol-2-yl)methyl]-5-fluorobenzonitrile is N#Cc1cc(F)ccc1CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[(1,3-dioxoisoindol-2-yl)methyl]-5-fluorobenzonitrile?
The InChIKey is MDLDXBCDOFDVSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9FN2O2/c17-12-6-5-10(11(7-12)8-18)9-19-15(20)13-3-1-2-4-14(13)16(19)21/h1-7H,9H2.
What are the key properties of 2-[(1,3-dioxoisoindol-2-yl)methyl]-5-fluorobenzonitrile?
2-[(1,3-dioxoisoindol-2-yl)methyl]-5-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]-5-fluorobenzonitrile is sourced from PubChem (CID 21069777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).