2-[4-(dimethylamino)butyl]-3-oxo-1H-isoindole-1-carbonitrile

C15H19N3O — CID 110447992

IUPAC2-[4-(dimethylamino)butyl]-3-oxo-1H-isoindole-1-carbonitrile
SMILESCN(C)CCCCN1C(=O)c2ccccc2C1C#N
InChIInChI=1S/C15H19N3O/c1-17(2)9-5-6-10-18-14(11-16)12-7-3-4-8-13(12)15(18)19/h3-4,7-8,14H,5-6,9-10H2,1-2H3
InChIKeyJKGZSCQTMLDFKV-UHFFFAOYSA-N
MW257.34 g/mol
LogP2.05
Rot. Bonds5

About 2-[4-(dimethylamino)butyl]-3-oxo-1H-isoindole-1-carbonitrile

2-[4-(dimethylamino)butyl]-3-oxo-1H-isoindole-1-carbonitrile (PubChem CID 110447992) has the molecular formula C15H19N3O and a molecular weight of 257.34 g/mol. Its IUPAC name is 2-[4-(dimethylamino)butyl]-3-oxo-1H-isoindole-1-carbonitrile.

Molecular Properties

Compound Name2-[4-(dimethylamino)butyl]-3-oxo-1H-isoindole-1-carbonitrile
PubChem CID110447992
Molecular FormulaC15H19N3O
Molecular Weight257.34 g/mol
Exact Mass257.15
IUPAC Name2-[4-(dimethylamino)butyl]-3-oxo-1H-isoindole-1-carbonitrile
SMILESCN(C)CCCCN1C(=O)c2ccccc2C1C#N
InChIInChI=1S/C15H19N3O/c1-17(2)9-5-6-10-18-14(11-16)12-7-3-4-8-13(12)15(18)19/h3-4,7-8,14H,5-6,9-10H2,1-2H3
InChIKeyJKGZSCQTMLDFKV-UHFFFAOYSA-N
XLogP2.05
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(dimethylamino)ethyl]-3-oxo-1H-isoindole-1-carbonitrile
CID 110447979
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
6-(dimethylamino)-2-(3-hydroxypropyl)-3-oxo-1H-isoindole-1-carbonitrile
CID 110448428
2-[7-(dimethylamino)heptyl]isoindole-1,3-dione
CID 139959528
6-[(dimethylamino)methyl]-2-(2-hydroxyethyl)-3-oxo-1H-isoindole-1-carbonitrile
CID 110448885
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
6-(dimethylamino)-2-(2-methoxyethyl)-3-oxo-1H-isoindole-1-carbonitrile
CID 110448429
2-[2-(dimethylamino)ethyl]-5,7-dimethoxy-3-oxo-1H-isoindole-1-carbonitrile
CID 110448963
2-[2-(dimethylamino)ethyl]-4,6-difluoro-3-oxo-1H-isoindole-1-carbonitrile
CID 110448403
6-[(dimethylamino)methyl]-2-(2-hydroxypropyl)-3-oxo-1H-isoindole-1-carbonitrile
CID 110448891

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)butyl]-3-oxo-1H-isoindole-1-carbonitrile?
The IUPAC name of 2-[4-(dimethylamino)butyl]-3-oxo-1H-isoindole-1-carbonitrile (CID 110447992) is 2-[4-(dimethylamino)butyl]-3-oxo-1H-isoindole-1-carbonitrile.
What is the SMILES notation for 2-[4-(dimethylamino)butyl]-3-oxo-1H-isoindole-1-carbonitrile?
The canonical SMILES for 2-[4-(dimethylamino)butyl]-3-oxo-1H-isoindole-1-carbonitrile is CN(C)CCCCN1C(=O)c2ccccc2C1C#N.
What is the InChIKey of 2-[4-(dimethylamino)butyl]-3-oxo-1H-isoindole-1-carbonitrile?
The InChIKey is JKGZSCQTMLDFKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O/c1-17(2)9-5-6-10-18-14(11-16)12-7-3-4-8-13(12)15(18)19/h3-4,7-8,14H,5-6,9-10H2,1-2H3.
What are the key properties of 2-[4-(dimethylamino)butyl]-3-oxo-1H-isoindole-1-carbonitrile?
2-[4-(dimethylamino)butyl]-3-oxo-1H-isoindole-1-carbonitrile has a molecular weight of 257.34 g/mol, XLogP of 2.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)butyl]-3-oxo-1H-isoindole-1-carbonitrile is sourced from PubChem (CID 110447992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).