3-[2-(4-amino-1,3-dioxoisoindol-2-yl)ethyl]benzonitrile

C17H13N3O2 — CID 22337033

IUPAC3-[2-(4-amino-1,3-dioxoisoindol-2-yl)ethyl]benzonitrile
SMILESN#Cc1cccc(CCN2C(=O)c3cccc(N)c3C2=O)c1
InChIInChI=1S/C17H13N3O2/c18-10-12-4-1-3-11(9-12)7-8-20-16(21)13-5-2-6-14(19)15(13)17(20)22/h1-6,9H,7-8,19H2
InChIKeyKXYGLSUUPCEVAR-UHFFFAOYSA-N
MW291.31 g/mol
LogP1.98
Rot. Bonds3

About 3-[2-(4-amino-1,3-dioxoisoindol-2-yl)ethyl]benzonitrile

3-[2-(4-amino-1,3-dioxoisoindol-2-yl)ethyl]benzonitrile (PubChem CID 22337033) has the molecular formula C17H13N3O2 and a molecular weight of 291.31 g/mol. Its IUPAC name is 3-[2-(4-amino-1,3-dioxoisoindol-2-yl)ethyl]benzonitrile.

Molecular Properties

Compound Name3-[2-(4-amino-1,3-dioxoisoindol-2-yl)ethyl]benzonitrile
PubChem CID22337033
Molecular FormulaC17H13N3O2
Molecular Weight291.31 g/mol
Exact Mass291.10
IUPAC Name3-[2-(4-amino-1,3-dioxoisoindol-2-yl)ethyl]benzonitrile
SMILESN#Cc1cccc(CCN2C(=O)c3cccc(N)c3C2=O)c1
InChIInChI=1S/C17H13N3O2/c18-10-12-4-1-3-11(9-12)7-8-20-16(21)13-5-2-6-14(19)15(13)17(20)22/h1-6,9H,7-8,19H2
InChIKeyKXYGLSUUPCEVAR-UHFFFAOYSA-N
XLogP1.98
TPSA87.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-2-[2-(4-hydroxyphenyl)ethyl]isoindole-1,3-dione
CID 19363369
5-chloro-N-[2-[2-(3-cyanophenyl)ethyl]-1,3-dioxoisoindol-4-yl]thiophene-2-carboxamide
CID 22337106
2-[2-(3-aminophenyl)ethyl]isoindole-1,3-dione
CID 67219583
4-[(4-amino-1,3-dioxoisoindol-2-yl)methyl]-1-methylpyrrole-2-carbonitrile
CID 103202777
4-amino-2-[(3-methoxyphenyl)methyl]isoindole-1,3-dione
CID 850937
(3-cyanophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)acetate
CID 7763475
4-iodo-2-(2-phenylethyl)isoindole-1,3-dione
CID 79785519
2-(1,3-dioxoisoindol-2-yl)ethyl 3-cyanobenzoate
CID 2626148
3-[(2,4,5-trioxo-3-propylimidazolidin-1-yl)methyl]benzonitrile
CID 8626667
3-[(7-methyl-2,3-dioxoindol-1-yl)methyl]benzonitrile
CID 61146244
3-propylbenzonitrile
CID 18415311
3-(4-amino-1,3-dioxoisoindol-2-yl)-N,N-dimethylpropanamide
CID 54879111

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-amino-1,3-dioxoisoindol-2-yl)ethyl]benzonitrile?
The IUPAC name of 3-[2-(4-amino-1,3-dioxoisoindol-2-yl)ethyl]benzonitrile (CID 22337033) is 3-[2-(4-amino-1,3-dioxoisoindol-2-yl)ethyl]benzonitrile.
What is the SMILES notation for 3-[2-(4-amino-1,3-dioxoisoindol-2-yl)ethyl]benzonitrile?
The canonical SMILES for 3-[2-(4-amino-1,3-dioxoisoindol-2-yl)ethyl]benzonitrile is N#Cc1cccc(CCN2C(=O)c3cccc(N)c3C2=O)c1.
What is the InChIKey of 3-[2-(4-amino-1,3-dioxoisoindol-2-yl)ethyl]benzonitrile?
The InChIKey is KXYGLSUUPCEVAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O2/c18-10-12-4-1-3-11(9-12)7-8-20-16(21)13-5-2-6-14(19)15(13)17(20)22/h1-6,9H,7-8,19H2.
What are the key properties of 3-[2-(4-amino-1,3-dioxoisoindol-2-yl)ethyl]benzonitrile?
3-[2-(4-amino-1,3-dioxoisoindol-2-yl)ethyl]benzonitrile has a molecular weight of 291.31 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-amino-1,3-dioxoisoindol-2-yl)ethyl]benzonitrile is sourced from PubChem (CID 22337033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).