2-[5-[(3-fluorophenyl)methoxy]-3-oxo-1H-isoindol-2-yl]acetonitrile

C17H13FN2O2 — CID 22594220

IUPAC2-[5-[(3-fluorophenyl)methoxy]-3-oxo-1H-isoindol-2-yl]acetonitrile
SMILESN#CCN1Cc2ccc(OCc3cccc(F)c3)cc2C1=O
InChIInChI=1S/C17H13FN2O2/c18-14-3-1-2-12(8-14)11-22-15-5-4-13-10-20(7-6-19)17(21)16(13)9-15/h1-5,8-9H,7,10-11H2
InChIKeyDLWOEXHGKITCIU-UHFFFAOYSA-N
MW296.30 g/mol
LogP2.88
Rot. Bonds4

About 2-[5-[(3-fluorophenyl)methoxy]-3-oxo-1H-isoindol-2-yl]acetonitrile

2-[5-[(3-fluorophenyl)methoxy]-3-oxo-1H-isoindol-2-yl]acetonitrile (PubChem CID 22594220) has the molecular formula C17H13FN2O2 and a molecular weight of 296.30 g/mol. Its IUPAC name is 2-[5-[(3-fluorophenyl)methoxy]-3-oxo-1H-isoindol-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[5-[(3-fluorophenyl)methoxy]-3-oxo-1H-isoindol-2-yl]acetonitrile
PubChem CID22594220
Molecular FormulaC17H13FN2O2
Molecular Weight296.30 g/mol
Exact Mass296.10
IUPAC Name2-[5-[(3-fluorophenyl)methoxy]-3-oxo-1H-isoindol-2-yl]acetonitrile
SMILESN#CCN1Cc2ccc(OCc3cccc(F)c3)cc2C1=O
InChIInChI=1S/C17H13FN2O2/c18-14-3-1-2-12(8-14)11-22-15-5-4-13-10-20(7-6-19)17(21)16(13)9-15/h1-5,8-9H,7,10-11H2
InChIKeyDLWOEXHGKITCIU-UHFFFAOYSA-N
XLogP2.88
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3-fluorophenyl)methoxy]-3-oxo-1H-isoindol-2-yl]acetonitrile?
The IUPAC name of 2-[5-[(3-fluorophenyl)methoxy]-3-oxo-1H-isoindol-2-yl]acetonitrile (CID 22594220) is 2-[5-[(3-fluorophenyl)methoxy]-3-oxo-1H-isoindol-2-yl]acetonitrile.
What is the SMILES notation for 2-[5-[(3-fluorophenyl)methoxy]-3-oxo-1H-isoindol-2-yl]acetonitrile?
The canonical SMILES for 2-[5-[(3-fluorophenyl)methoxy]-3-oxo-1H-isoindol-2-yl]acetonitrile is N#CCN1Cc2ccc(OCc3cccc(F)c3)cc2C1=O.
What is the InChIKey of 2-[5-[(3-fluorophenyl)methoxy]-3-oxo-1H-isoindol-2-yl]acetonitrile?
The InChIKey is DLWOEXHGKITCIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN2O2/c18-14-3-1-2-12(8-14)11-22-15-5-4-13-10-20(7-6-19)17(21)16(13)9-15/h1-5,8-9H,7,10-11H2.
What are the key properties of 2-[5-[(3-fluorophenyl)methoxy]-3-oxo-1H-isoindol-2-yl]acetonitrile?
2-[5-[(3-fluorophenyl)methoxy]-3-oxo-1H-isoindol-2-yl]acetonitrile has a molecular weight of 296.30 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(3-fluorophenyl)methoxy]-3-oxo-1H-isoindol-2-yl]acetonitrile is sourced from PubChem (CID 22594220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).