2-(3-chloro-4-fluorophenyl)-3-oxo-1H-isoindole-1-carbonitrile

C15H8ClFN2O — CID 134087841

IUPAC2-(3-chloro-4-fluorophenyl)-3-oxo-1H-isoindole-1-carbonitrile
SMILESN#CC1c2ccccc2C(=O)N1c1ccc(F)c(Cl)c1
InChIInChI=1S/C15H8ClFN2O/c16-12-7-9(5-6-13(12)17)19-14(8-18)10-3-1-2-4-11(10)15(19)20/h1-7,14H
InChIKeyISNJPERCFQGOTF-UHFFFAOYSA-N
MW286.69 g/mol
LogP3.70
Rot. Bonds1

About 2-(3-chloro-4-fluorophenyl)-3-oxo-1H-isoindole-1-carbonitrile

2-(3-chloro-4-fluorophenyl)-3-oxo-1H-isoindole-1-carbonitrile (PubChem CID 134087841) has the molecular formula C15H8ClFN2O and a molecular weight of 286.69 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenyl)-3-oxo-1H-isoindole-1-carbonitrile.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenyl)-3-oxo-1H-isoindole-1-carbonitrile
PubChem CID134087841
Molecular FormulaC15H8ClFN2O
Molecular Weight286.69 g/mol
Exact Mass286.03
IUPAC Name2-(3-chloro-4-fluorophenyl)-3-oxo-1H-isoindole-1-carbonitrile
SMILESN#CC1c2ccccc2C(=O)N1c1ccc(F)c(Cl)c1
InChIInChI=1S/C15H8ClFN2O/c16-12-7-9(5-6-13(12)17)19-14(8-18)10-3-1-2-4-11(10)15(19)20/h1-7,14H
InChIKeyISNJPERCFQGOTF-UHFFFAOYSA-N
XLogP3.70
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.69
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-oxo-2-(3,4,5-trichlorophenyl)-1H-isoindole-1-carbonitrile
CID 14435236
2-[4-chloro-3-(trifluoromethyl)phenyl]-3-oxo-1H-isoindole-1-carbonitrile
CID 134093174
2-(4-tert-butylphenyl)-3-(3-chloro-4-fluorophenyl)-1,2-dihydroquinazolin-4-one
CID 23968799
2-(4-chlorophenyl)-3-(2,5-difluoroanilino)-3H-isoindol-1-one
CID 20867113
1-(3-chloro-4-fluorophenyl)-3-(2-fluorophenyl)pyrrole-2,5-dione
CID 24955267
(1R,11R,12S,16S)-14-(3-chloro-4-fluorophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carbonitrile
CID 40937273
(1R,11S,12R,16S)-14-(3-chloro-4-fluorophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carbonitrile
CID 11914417
2-(4-chlorophenyl)-3-(4-fluoroanilino)-3H-isoindol-1-one
CID 20867126
1-(3-chloro-4-fluorophenyl)-5-methylpyrrolidin-2-one
CID 91070786
3,4-dichloro-1-(3-chloro-4-fluorophenyl)pyrrole-2,5-dione
CID 725181
3-(2-chloroanilino)-2-(4-chlorophenyl)-3H-isoindol-1-one
CID 20867151
3-anilino-2-(4-chlorophenyl)-3H-isoindol-1-one
CID 20867124

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluorophenyl)-3-oxo-1H-isoindole-1-carbonitrile?
The IUPAC name of 2-(3-chloro-4-fluorophenyl)-3-oxo-1H-isoindole-1-carbonitrile (CID 134087841) is 2-(3-chloro-4-fluorophenyl)-3-oxo-1H-isoindole-1-carbonitrile.
What is the SMILES notation for 2-(3-chloro-4-fluorophenyl)-3-oxo-1H-isoindole-1-carbonitrile?
The canonical SMILES for 2-(3-chloro-4-fluorophenyl)-3-oxo-1H-isoindole-1-carbonitrile is N#CC1c2ccccc2C(=O)N1c1ccc(F)c(Cl)c1.
What is the InChIKey of 2-(3-chloro-4-fluorophenyl)-3-oxo-1H-isoindole-1-carbonitrile?
The InChIKey is ISNJPERCFQGOTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8ClFN2O/c16-12-7-9(5-6-13(12)17)19-14(8-18)10-3-1-2-4-11(10)15(19)20/h1-7,14H.
What are the key properties of 2-(3-chloro-4-fluorophenyl)-3-oxo-1H-isoindole-1-carbonitrile?
2-(3-chloro-4-fluorophenyl)-3-oxo-1H-isoindole-1-carbonitrile has a molecular weight of 286.69 g/mol, XLogP of 3.70, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluorophenyl)-3-oxo-1H-isoindole-1-carbonitrile is sourced from PubChem (CID 134087841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).