2-[2-(dimethylamino)ethyl]-3-oxo-1H-isoindole-1-carbonitrile

C13H15N3O — CID 110447979

IUPAC2-[2-(dimethylamino)ethyl]-3-oxo-1H-isoindole-1-carbonitrile
SMILESCN(C)CCN1C(=O)c2ccccc2C1C#N
InChIInChI=1S/C13H15N3O/c1-15(2)7-8-16-12(9-14)10-5-3-4-6-11(10)13(16)17/h3-6,12H,7-8H2,1-2H3
InChIKeyXBAIYHMBVRSONF-UHFFFAOYSA-N
MW229.28 g/mol
LogP1.27
Rot. Bonds3

About 2-[2-(dimethylamino)ethyl]-3-oxo-1H-isoindole-1-carbonitrile

2-[2-(dimethylamino)ethyl]-3-oxo-1H-isoindole-1-carbonitrile (PubChem CID 110447979) has the molecular formula C13H15N3O and a molecular weight of 229.28 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethyl]-3-oxo-1H-isoindole-1-carbonitrile.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethyl]-3-oxo-1H-isoindole-1-carbonitrile
PubChem CID110447979
Molecular FormulaC13H15N3O
Molecular Weight229.28 g/mol
Exact Mass229.12
IUPAC Name2-[2-(dimethylamino)ethyl]-3-oxo-1H-isoindole-1-carbonitrile
SMILESCN(C)CCN1C(=O)c2ccccc2C1C#N
InChIInChI=1S/C13H15N3O/c1-15(2)7-8-16-12(9-14)10-5-3-4-6-11(10)13(16)17/h3-6,12H,7-8H2,1-2H3
InChIKeyXBAIYHMBVRSONF-UHFFFAOYSA-N
XLogP1.27
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(dimethylamino)butyl]-3-oxo-1H-isoindole-1-carbonitrile
CID 110447992
2-[3-(dimethylamino)propyl]-6-methyl-3-oxo-1H-isoindole-1-carbonitrile
CID 110448022
2-[3-(dimethylamino)propyl]-6-methoxy-3-oxo-1H-isoindole-1-carbonitrile
CID 110448205
2-[2-(dimethylamino)ethyl]-4,6-difluoro-3-oxo-1H-isoindole-1-carbonitrile
CID 110448403
4,7-dichloro-2-[2-(dimethylamino)ethyl]-3-oxo-1H-isoindole-1-carbonitrile
CID 110449171
6-[(dimethylamino)methyl]-2-(2-hydroxyethyl)-3-oxo-1H-isoindole-1-carbonitrile
CID 110448885
2-[2-(dimethylamino)ethyl]-5,7-dimethoxy-3-oxo-1H-isoindole-1-carbonitrile
CID 110448963
6-(dimethylamino)-2-(3-hydroxypropyl)-3-oxo-1H-isoindole-1-carbonitrile
CID 110448428
6-(dimethylamino)-2-(2-methoxyethyl)-3-oxo-1H-isoindole-1-carbonitrile
CID 110448429
6-[(dimethylamino)methyl]-2-(2-hydroxypropyl)-3-oxo-1H-isoindole-1-carbonitrile
CID 110448891
2-[3-(diethylamino)propyl]-4-fluoro-3-oxo-1H-isoindole-1-carbonitrile
CID 110448130
2-(3-methoxypropyl)-6-methyl-3-oxo-1H-isoindole-1-carbonitrile
CID 110448018

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethyl]-3-oxo-1H-isoindole-1-carbonitrile?
The IUPAC name of 2-[2-(dimethylamino)ethyl]-3-oxo-1H-isoindole-1-carbonitrile (CID 110447979) is 2-[2-(dimethylamino)ethyl]-3-oxo-1H-isoindole-1-carbonitrile.
What is the SMILES notation for 2-[2-(dimethylamino)ethyl]-3-oxo-1H-isoindole-1-carbonitrile?
The canonical SMILES for 2-[2-(dimethylamino)ethyl]-3-oxo-1H-isoindole-1-carbonitrile is CN(C)CCN1C(=O)c2ccccc2C1C#N.
What is the InChIKey of 2-[2-(dimethylamino)ethyl]-3-oxo-1H-isoindole-1-carbonitrile?
The InChIKey is XBAIYHMBVRSONF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O/c1-15(2)7-8-16-12(9-14)10-5-3-4-6-11(10)13(16)17/h3-6,12H,7-8H2,1-2H3.
What are the key properties of 2-[2-(dimethylamino)ethyl]-3-oxo-1H-isoindole-1-carbonitrile?
2-[2-(dimethylamino)ethyl]-3-oxo-1H-isoindole-1-carbonitrile has a molecular weight of 229.28 g/mol, XLogP of 1.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethyl]-3-oxo-1H-isoindole-1-carbonitrile is sourced from PubChem (CID 110447979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).