3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-chlorobenzonitrile

C15H11ClN2O2 — CID 104962986

IUPAC3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-chlorobenzonitrile
SMILESN#Cc1ccc(Cl)c(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)c1
InChIInChI=1S/C15H11ClN2O2/c16-12-6-5-9(8-17)7-13(12)18-14(19)10-3-1-2-4-11(10)15(18)20/h1-2,5-7,10-11H,3-4H2/t10-,11+
InChIKeyFWWQTFIITYXAFZ-PHIMTYICSA-N
MW286.72 g/mol
LogP2.67
Rot. Bonds1

About 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-chlorobenzonitrile

3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-chlorobenzonitrile (PubChem CID 104962986) has the molecular formula C15H11ClN2O2 and a molecular weight of 286.72 g/mol. Its IUPAC name is 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-chlorobenzonitrile.

Molecular Properties

Compound Name3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-chlorobenzonitrile
PubChem CID104962986
Molecular FormulaC15H11ClN2O2
Molecular Weight286.72 g/mol
Exact Mass286.05
IUPAC Name3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-chlorobenzonitrile
SMILESN#Cc1ccc(Cl)c(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)c1
InChIInChI=1S/C15H11ClN2O2/c16-12-6-5-9(8-17)7-13(12)18-14(19)10-3-1-2-4-11(10)15(18)20/h1-2,5-7,10-11H,3-4H2/t10-,11+
InChIKeyFWWQTFIITYXAFZ-PHIMTYICSA-N
XLogP2.67
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.72
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-3-methoxybenzonitrile
CID 104849281
4-[[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]benzonitrile
CID 7952243
4-chloro-3-(5,5-dimethyl-2,4,6-trioxo-1,3-diazinan-1-yl)benzonitrile
CID 115948815
(3aS,7aR)-2-(3-bromo-4-chlorophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 104963004
4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzene-1,2-dicarbonitrile
CID 107796103
2-(4-chloro-3-fluorophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 4622011
(3aR,7aS)-2-(4-chloro-2-hydroxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 715226
(3aR,7aS)-2-(3,4,5-trichlorophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 53231773
4-chloro-3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzonitrile
CID 168671407
2-(4-bromo-5-chloro-2-methylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 2930704
5-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chlorobenzoic acid
CID 92694866
3-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-3-azabicyclo[3.2.1]octane-2,4-dione
CID 103552228

Frequently Asked Questions

What is the IUPAC name of 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-chlorobenzonitrile?
The IUPAC name of 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-chlorobenzonitrile (CID 104962986) is 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-chlorobenzonitrile.
What is the SMILES notation for 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-chlorobenzonitrile?
The canonical SMILES for 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-chlorobenzonitrile is N#Cc1ccc(Cl)c(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)c1.
What is the InChIKey of 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-chlorobenzonitrile?
The InChIKey is FWWQTFIITYXAFZ-PHIMTYICSA-N. The full InChI is InChI=1S/C15H11ClN2O2/c16-12-6-5-9(8-17)7-13(12)18-14(19)10-3-1-2-4-11(10)15(18)20/h1-2,5-7,10-11H,3-4H2/t10-,11+.
What are the key properties of 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-chlorobenzonitrile?
3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-chlorobenzonitrile has a molecular weight of 286.72 g/mol, XLogP of 2.67, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-chlorobenzonitrile is sourced from PubChem (CID 104962986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).