2-[5-[(3-fluorophenyl)methoxy]-1,3-dioxoisoindol-2-yl]acetonitrile

C17H11FN2O3 — CID 10149651

IUPAC2-[5-[(3-fluorophenyl)methoxy]-1,3-dioxoisoindol-2-yl]acetonitrile
SMILESN#CCN1C(=O)c2ccc(OCc3cccc(F)c3)cc2C1=O
InChIInChI=1S/C17H11FN2O3/c18-12-3-1-2-11(8-12)10-23-13-4-5-14-15(9-13)17(22)20(7-6-19)16(14)21/h1-5,8-9H,7,10H2
InChIKeyIBTFAWHHINEXOO-UHFFFAOYSA-N
MW310.28 g/mol
LogP2.52
Rot. Bonds4

About 2-[5-[(3-fluorophenyl)methoxy]-1,3-dioxoisoindol-2-yl]acetonitrile

2-[5-[(3-fluorophenyl)methoxy]-1,3-dioxoisoindol-2-yl]acetonitrile (PubChem CID 10149651) has the molecular formula C17H11FN2O3 and a molecular weight of 310.28 g/mol. Its IUPAC name is 2-[5-[(3-fluorophenyl)methoxy]-1,3-dioxoisoindol-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[5-[(3-fluorophenyl)methoxy]-1,3-dioxoisoindol-2-yl]acetonitrile
PubChem CID10149651
Molecular FormulaC17H11FN2O3
Molecular Weight310.28 g/mol
Exact Mass310.08
IUPAC Name2-[5-[(3-fluorophenyl)methoxy]-1,3-dioxoisoindol-2-yl]acetonitrile
SMILESN#CCN1C(=O)c2ccc(OCc3cccc(F)c3)cc2C1=O
InChIInChI=1S/C17H11FN2O3/c18-12-3-1-2-11(8-12)10-23-13-4-5-14-15(9-13)17(22)20(7-6-19)16(14)21/h1-5,8-9H,7,10H2
InChIKeyIBTFAWHHINEXOO-UHFFFAOYSA-N
XLogP2.52
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.28
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[5-[(3-fluorophenyl)methoxy]-3-oxo-1H-isoindol-2-yl]acetonitrile
CID 22594220
3-[(3-fluorophenyl)methoxy]benzonitrile
CID 27108743
ethyl 2-[6-[(3-fluorophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate
CID 69037826
1,2-difluoro-4-[(3-fluorophenyl)methoxy]benzene
CID 112788397
methyl 2-[5-[(3-fluorophenyl)methoxy]-3-oxo-1H-isoindol-2-yl]acetate
CID 10019439
4-[(3-fluorophenyl)methoxy]-1-phenyl-2-(trifluoromethyl)benzene
CID 141169657
3-[(3-fluorophenyl)methoxy]benzoic acid
CID 6463764
(E)-3-[4-[(3-fluorophenyl)methoxy]phenyl]prop-2-enenitrile
CID 6277779
2-(2-ethylsulfanylethyl)-5-[(4-fluorophenyl)methoxy]isoindole-1,3-dione
CID 10172382
(2S)-2-[6-[(3-fluorophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanamide
CID 69038301
2-[4-[(3-fluorophenyl)methoxy]anilino]ethene-1,1,2-tricarbonitrile
CID 168608415
2-[5-[(3-fluorophenyl)methoxy]-7-oxo-6,7a-dihydro-1H-isoindol-2-yl]acetonitrile
CID 87992944

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3-fluorophenyl)methoxy]-1,3-dioxoisoindol-2-yl]acetonitrile?
The IUPAC name of 2-[5-[(3-fluorophenyl)methoxy]-1,3-dioxoisoindol-2-yl]acetonitrile (CID 10149651) is 2-[5-[(3-fluorophenyl)methoxy]-1,3-dioxoisoindol-2-yl]acetonitrile.
What is the SMILES notation for 2-[5-[(3-fluorophenyl)methoxy]-1,3-dioxoisoindol-2-yl]acetonitrile?
The canonical SMILES for 2-[5-[(3-fluorophenyl)methoxy]-1,3-dioxoisoindol-2-yl]acetonitrile is N#CCN1C(=O)c2ccc(OCc3cccc(F)c3)cc2C1=O.
What is the InChIKey of 2-[5-[(3-fluorophenyl)methoxy]-1,3-dioxoisoindol-2-yl]acetonitrile?
The InChIKey is IBTFAWHHINEXOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11FN2O3/c18-12-3-1-2-11(8-12)10-23-13-4-5-14-15(9-13)17(22)20(7-6-19)16(14)21/h1-5,8-9H,7,10H2.
What are the key properties of 2-[5-[(3-fluorophenyl)methoxy]-1,3-dioxoisoindol-2-yl]acetonitrile?
2-[5-[(3-fluorophenyl)methoxy]-1,3-dioxoisoindol-2-yl]acetonitrile has a molecular weight of 310.28 g/mol, XLogP of 2.52, 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]-1,3-dioxoisoindol-2-yl]acetonitrile is sourced from PubChem (CID 10149651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).