2-[2-(dimethylamino)ethyl]-5,7-dimethoxy-3-oxo-1H-isoindole-1-carbonitrile

C15H19N3O3 — CID 110448963

IUPAC2-[2-(dimethylamino)ethyl]-5,7-dimethoxy-3-oxo-1H-isoindole-1-carbonitrile
SMILESCOc1cc(OC)c2c(c1)C(=O)N(CCN(C)C)C2C#N
InChIInChI=1S/C15H19N3O3/c1-17(2)5-6-18-12(9-16)14-11(15(18)19)7-10(20-3)8-13(14)21-4/h7-8,12H,5-6H2,1-4H3
InChIKeyWPMZEEFMEGZLMH-UHFFFAOYSA-N
MW289.34 g/mol
LogP1.29
Rot. Bonds5

About 2-[2-(dimethylamino)ethyl]-5,7-dimethoxy-3-oxo-1H-isoindole-1-carbonitrile

2-[2-(dimethylamino)ethyl]-5,7-dimethoxy-3-oxo-1H-isoindole-1-carbonitrile (PubChem CID 110448963) has the molecular formula C15H19N3O3 and a molecular weight of 289.34 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethyl]-5,7-dimethoxy-3-oxo-1H-isoindole-1-carbonitrile.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethyl]-5,7-dimethoxy-3-oxo-1H-isoindole-1-carbonitrile
PubChem CID110448963
Molecular FormulaC15H19N3O3
Molecular Weight289.34 g/mol
Exact Mass289.14
IUPAC Name2-[2-(dimethylamino)ethyl]-5,7-dimethoxy-3-oxo-1H-isoindole-1-carbonitrile
SMILESCOc1cc(OC)c2c(c1)C(=O)N(CCN(C)C)C2C#N
InChIInChI=1S/C15H19N3O3/c1-17(2)5-6-18-12(9-16)14-11(15(18)19)7-10(20-3)8-13(14)21-4/h7-8,12H,5-6H2,1-4H3
InChIKeyWPMZEEFMEGZLMH-UHFFFAOYSA-N
XLogP1.29
TPSA65.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2,2-dimethoxyethyl)-5,7-dimethoxy-3-oxo-1H-isoindole-1-carbonitrile
CID 110448981
5,7-dimethoxy-2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-oxo-1H-isoindole-1-carbonitrile
CID 110449014
2-[3-(dimethylamino)propyl]-6-methoxy-3-oxo-1H-isoindole-1-carbonitrile
CID 110448205
2-[2-(dimethylamino)ethyl]-3-oxo-1H-isoindole-1-carbonitrile
CID 110447979
4,7-dichloro-2-[2-(dimethylamino)ethyl]-3-oxo-1H-isoindole-1-carbonitrile
CID 110449171
2-(1,1-dioxothiolan-3-yl)-5,7-dimethoxy-3-oxo-1H-isoindole-1-carbonitrile
CID 110449005
2-[3-(dimethylamino)propyl]-6-methyl-3-oxo-1H-isoindole-1-carbonitrile
CID 110448022
2-[2-(dimethylamino)ethyl]-5,7-dimethoxybenzo[de]isoquinoline-1,3-dione
CID 67003258
2-[4-(dimethylamino)butyl]-3-oxo-1H-isoindole-1-carbonitrile
CID 110447992
2-[2-(dimethylamino)ethyl]-4,6-difluoro-3-oxo-1H-isoindole-1-carbonitrile
CID 110448403
5,7-dichloro-2-(2,2-dimethoxyethyl)-3-oxo-1H-isoindole-1-carbonitrile
CID 110449238
6-(dimethylamino)-2-(2-methoxyethyl)-3-oxo-1H-isoindole-1-carbonitrile
CID 110448429

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethyl]-5,7-dimethoxy-3-oxo-1H-isoindole-1-carbonitrile?
The IUPAC name of 2-[2-(dimethylamino)ethyl]-5,7-dimethoxy-3-oxo-1H-isoindole-1-carbonitrile (CID 110448963) is 2-[2-(dimethylamino)ethyl]-5,7-dimethoxy-3-oxo-1H-isoindole-1-carbonitrile.
What is the SMILES notation for 2-[2-(dimethylamino)ethyl]-5,7-dimethoxy-3-oxo-1H-isoindole-1-carbonitrile?
The canonical SMILES for 2-[2-(dimethylamino)ethyl]-5,7-dimethoxy-3-oxo-1H-isoindole-1-carbonitrile is COc1cc(OC)c2c(c1)C(=O)N(CCN(C)C)C2C#N.
What is the InChIKey of 2-[2-(dimethylamino)ethyl]-5,7-dimethoxy-3-oxo-1H-isoindole-1-carbonitrile?
The InChIKey is WPMZEEFMEGZLMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-17(2)5-6-18-12(9-16)14-11(15(18)19)7-10(20-3)8-13(14)21-4/h7-8,12H,5-6H2,1-4H3.
What are the key properties of 2-[2-(dimethylamino)ethyl]-5,7-dimethoxy-3-oxo-1H-isoindole-1-carbonitrile?
2-[2-(dimethylamino)ethyl]-5,7-dimethoxy-3-oxo-1H-isoindole-1-carbonitrile has a molecular weight of 289.34 g/mol, XLogP of 1.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethyl]-5,7-dimethoxy-3-oxo-1H-isoindole-1-carbonitrile is sourced from PubChem (CID 110448963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).