2-[3-(dimethylamino)propyl]-6-methyl-3-oxo-1H-isoindole-1-carbonitrile

C15H19N3O — CID 110448022

IUPAC2-[3-(dimethylamino)propyl]-6-methyl-3-oxo-1H-isoindole-1-carbonitrile
SMILESCc1ccc2c(c1)C(C#N)N(CCCN(C)C)C2=O
InChIInChI=1S/C15H19N3O/c1-11-5-6-12-13(9-11)14(10-16)18(15(12)19)8-4-7-17(2)3/h5-6,9,14H,4,7-8H2,1-3H3
InChIKeyDZRDANIMCGCSEN-UHFFFAOYSA-N
MW257.34 g/mol
LogP1.97
Rot. Bonds4

About 2-[3-(dimethylamino)propyl]-6-methyl-3-oxo-1H-isoindole-1-carbonitrile

2-[3-(dimethylamino)propyl]-6-methyl-3-oxo-1H-isoindole-1-carbonitrile (PubChem CID 110448022) has the molecular formula C15H19N3O and a molecular weight of 257.34 g/mol. Its IUPAC name is 2-[3-(dimethylamino)propyl]-6-methyl-3-oxo-1H-isoindole-1-carbonitrile.

Molecular Properties

Compound Name2-[3-(dimethylamino)propyl]-6-methyl-3-oxo-1H-isoindole-1-carbonitrile
PubChem CID110448022
Molecular FormulaC15H19N3O
Molecular Weight257.34 g/mol
Exact Mass257.15
IUPAC Name2-[3-(dimethylamino)propyl]-6-methyl-3-oxo-1H-isoindole-1-carbonitrile
SMILESCc1ccc2c(c1)C(C#N)N(CCCN(C)C)C2=O
InChIInChI=1S/C15H19N3O/c1-11-5-6-12-13(9-11)14(10-16)18(15(12)19)8-4-7-17(2)3/h5-6,9,14H,4,7-8H2,1-3H3
InChIKeyDZRDANIMCGCSEN-UHFFFAOYSA-N
XLogP1.97
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(dimethylamino)propyl]-6-methoxy-3-oxo-1H-isoindole-1-carbonitrile
CID 110448205
2-(3-methoxypropyl)-6-methyl-3-oxo-1H-isoindole-1-carbonitrile
CID 110448018
2-[4-(dimethylamino)butyl]-3-oxo-1H-isoindole-1-carbonitrile
CID 110447992
2-(3-imidazol-1-ylpropyl)-6-methyl-3-oxo-1H-isoindole-1-carbonitrile
CID 110448035
2-(1-cyano-6-methyl-3-oxo-1H-isoindol-2-yl)acetic acid
CID 110448015
2-[2-(dimethylamino)ethyl]-3-oxo-1H-isoindole-1-carbonitrile
CID 110447979
6-(dimethylamino)-2-(3-hydroxypropyl)-3-oxo-1H-isoindole-1-carbonitrile
CID 110448428
6-methyl-3-oxo-2-[2-(1,3-thiazol-2-yl)ethyl]-1H-isoindole-1-carbonitrile
CID 110448037
6-[(dimethylamino)methyl]-2-(2-hydroxyethyl)-3-oxo-1H-isoindole-1-carbonitrile
CID 110448885
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-[2-(dimethylamino)ethyl]-4,6-difluoro-3-oxo-1H-isoindole-1-carbonitrile
CID 110448403

Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)propyl]-6-methyl-3-oxo-1H-isoindole-1-carbonitrile?
The IUPAC name of 2-[3-(dimethylamino)propyl]-6-methyl-3-oxo-1H-isoindole-1-carbonitrile (CID 110448022) is 2-[3-(dimethylamino)propyl]-6-methyl-3-oxo-1H-isoindole-1-carbonitrile.
What is the SMILES notation for 2-[3-(dimethylamino)propyl]-6-methyl-3-oxo-1H-isoindole-1-carbonitrile?
The canonical SMILES for 2-[3-(dimethylamino)propyl]-6-methyl-3-oxo-1H-isoindole-1-carbonitrile is Cc1ccc2c(c1)C(C#N)N(CCCN(C)C)C2=O.
What is the InChIKey of 2-[3-(dimethylamino)propyl]-6-methyl-3-oxo-1H-isoindole-1-carbonitrile?
The InChIKey is DZRDANIMCGCSEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O/c1-11-5-6-12-13(9-11)14(10-16)18(15(12)19)8-4-7-17(2)3/h5-6,9,14H,4,7-8H2,1-3H3.
What are the key properties of 2-[3-(dimethylamino)propyl]-6-methyl-3-oxo-1H-isoindole-1-carbonitrile?
2-[3-(dimethylamino)propyl]-6-methyl-3-oxo-1H-isoindole-1-carbonitrile has a molecular weight of 257.34 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)propyl]-6-methyl-3-oxo-1H-isoindole-1-carbonitrile is sourced from PubChem (CID 110448022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).