2-[5-[(3-fluorophenyl)methoxy]-7-oxo-6,7a-dihydro-1H-isoindol-2-yl]acetonitrile

C17H15FN2O2 — CID 87992944

IUPAC2-[5-[(3-fluorophenyl)methoxy]-7-oxo-6,7a-dihydro-1H-isoindol-2-yl]acetonitrile
SMILESN#CCN1C=C2C=C(OCc3cccc(F)c3)CC(=O)C2C1
InChIInChI=1S/C17H15FN2O2/c18-14-3-1-2-12(6-14)11-22-15-7-13-9-20(5-4-19)10-16(13)17(21)8-15/h1-3,6-7,9,16H,5,8,10-11H2
InChIKeyOHWHBBWJAHHDQK-UHFFFAOYSA-N
MW298.32 g/mol
LogP2.54
Rot. Bonds4

About 2-[5-[(3-fluorophenyl)methoxy]-7-oxo-6,7a-dihydro-1H-isoindol-2-yl]acetonitrile

2-[5-[(3-fluorophenyl)methoxy]-7-oxo-6,7a-dihydro-1H-isoindol-2-yl]acetonitrile (PubChem CID 87992944) has the molecular formula C17H15FN2O2 and a molecular weight of 298.32 g/mol. Its IUPAC name is 2-[5-[(3-fluorophenyl)methoxy]-7-oxo-6,7a-dihydro-1H-isoindol-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[5-[(3-fluorophenyl)methoxy]-7-oxo-6,7a-dihydro-1H-isoindol-2-yl]acetonitrile
PubChem CID87992944
Molecular FormulaC17H15FN2O2
Molecular Weight298.32 g/mol
Exact Mass298.11
IUPAC Name2-[5-[(3-fluorophenyl)methoxy]-7-oxo-6,7a-dihydro-1H-isoindol-2-yl]acetonitrile
SMILESN#CCN1C=C2C=C(OCc3cccc(F)c3)CC(=O)C2C1
InChIInChI=1S/C17H15FN2O2/c18-14-3-1-2-12(6-14)11-22-15-7-13-9-20(5-4-19)10-16(13)17(21)8-15/h1-3,6-7,9,16H,5,8,10-11H2
InChIKeyOHWHBBWJAHHDQK-UHFFFAOYSA-N
XLogP2.54
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[5-[(3-fluorophenyl)methoxy]-3-oxo-1H-isoindol-2-yl]acetonitrile
CID 22594220
2-[5-[(3-fluorophenyl)methoxy]-1,3-dioxoisoindol-2-yl]acetonitrile
CID 10149651
3-[(3-fluorophenyl)methoxy]benzonitrile
CID 27108743
1-[4-[(3-fluorophenyl)methoxy]phenyl]-4-methylpyrrolidin-2-one
CID 122492399
(E)-3-[4-[(3-fluorophenyl)methoxy]phenyl]prop-2-enenitrile
CID 6277779
3-[(3-fluorophenyl)methoxy]benzoic acid
CID 6463764
(3R)-1-[4-[(3-fluorophenyl)methoxy]phenyl]-N'-hydroxy-5-oxopyrrolidine-3-carboximidamide;(3R)-1-[4-[(3-fluorophenyl)methoxy]phenyl]-5-oxopyrrolidine-3-carbonitrile
CID 160501661
2-[4-[(3-fluorophenyl)methoxy]anilino]ethene-1,1,2-tricarbonitrile
CID 168608415
1-cyclopentyl-4-[(3-fluorophenyl)methoxy]pyrazole
CID 117234033
1,2-difluoro-4-[(3-fluorophenyl)methoxy]benzene
CID 112788397
[1-[4-[(3-fluorophenyl)methoxy]phenyl]-5-oxopyrrolidin-3-yl] hydrogen carbonate
CID 67411336
1-cyclohexyl-4-[(3-fluorophenyl)methoxy]pyrazole
CID 117234039

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3-fluorophenyl)methoxy]-7-oxo-6,7a-dihydro-1H-isoindol-2-yl]acetonitrile?
The IUPAC name of 2-[5-[(3-fluorophenyl)methoxy]-7-oxo-6,7a-dihydro-1H-isoindol-2-yl]acetonitrile (CID 87992944) is 2-[5-[(3-fluorophenyl)methoxy]-7-oxo-6,7a-dihydro-1H-isoindol-2-yl]acetonitrile.
What is the SMILES notation for 2-[5-[(3-fluorophenyl)methoxy]-7-oxo-6,7a-dihydro-1H-isoindol-2-yl]acetonitrile?
The canonical SMILES for 2-[5-[(3-fluorophenyl)methoxy]-7-oxo-6,7a-dihydro-1H-isoindol-2-yl]acetonitrile is N#CCN1C=C2C=C(OCc3cccc(F)c3)CC(=O)C2C1.
What is the InChIKey of 2-[5-[(3-fluorophenyl)methoxy]-7-oxo-6,7a-dihydro-1H-isoindol-2-yl]acetonitrile?
The InChIKey is OHWHBBWJAHHDQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O2/c18-14-3-1-2-12(6-14)11-22-15-7-13-9-20(5-4-19)10-16(13)17(21)8-15/h1-3,6-7,9,16H,5,8,10-11H2.
What are the key properties of 2-[5-[(3-fluorophenyl)methoxy]-7-oxo-6,7a-dihydro-1H-isoindol-2-yl]acetonitrile?
2-[5-[(3-fluorophenyl)methoxy]-7-oxo-6,7a-dihydro-1H-isoindol-2-yl]acetonitrile has a molecular weight of 298.32 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(3-fluorophenyl)methoxy]-7-oxo-6,7a-dihydro-1H-isoindol-2-yl]acetonitrile is sourced from PubChem (CID 87992944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).