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

C15H19N3O2 — CID 110448205

IUPAC2-[3-(dimethylamino)propyl]-6-methoxy-3-oxo-1H-isoindole-1-carbonitrile
SMILESCOc1ccc2c(c1)C(C#N)N(CCCN(C)C)C2=O
InChIInChI=1S/C15H19N3O2/c1-17(2)7-4-8-18-14(10-16)13-9-11(20-3)5-6-12(13)15(18)19/h5-6,9,14H,4,7-8H2,1-3H3
InChIKeyWBEOBKBUNMCQFG-UHFFFAOYSA-N
MW273.34 g/mol
LogP1.67
Rot. Bonds5

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

2-[3-(dimethylamino)propyl]-6-methoxy-3-oxo-1H-isoindole-1-carbonitrile (PubChem CID 110448205) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is 2-[3-(dimethylamino)propyl]-6-methoxy-3-oxo-1H-isoindole-1-carbonitrile.

Molecular Properties

Compound Name2-[3-(dimethylamino)propyl]-6-methoxy-3-oxo-1H-isoindole-1-carbonitrile
PubChem CID110448205
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name2-[3-(dimethylamino)propyl]-6-methoxy-3-oxo-1H-isoindole-1-carbonitrile
SMILESCOc1ccc2c(c1)C(C#N)N(CCCN(C)C)C2=O
InChIInChI=1S/C15H19N3O2/c1-17(2)7-4-8-18-14(10-16)13-9-11(20-3)5-6-12(13)15(18)19/h5-6,9,14H,4,7-8H2,1-3H3
InChIKeyWBEOBKBUNMCQFG-UHFFFAOYSA-N
XLogP1.67
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(dimethylamino)propyl]-6-methyl-3-oxo-1H-isoindole-1-carbonitrile
CID 110448022
2-(3-imidazol-1-ylpropyl)-6-methoxy-3-oxo-1H-isoindole-1-carbonitrile
CID 110448223
2-[4-(dimethylamino)butyl]-3-oxo-1H-isoindole-1-carbonitrile
CID 110447992
2-[2-(dimethylamino)ethyl]-5,7-dimethoxy-3-oxo-1H-isoindole-1-carbonitrile
CID 110448963
2-(3-methoxypropyl)-6-methyl-3-oxo-1H-isoindole-1-carbonitrile
CID 110448018
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-(dimethylamino)-2-(2-methoxyethyl)-3-oxo-1H-isoindole-1-carbonitrile
CID 110448429
6-[(dimethylamino)methyl]-2-(2-hydroxyethyl)-3-oxo-1H-isoindole-1-carbonitrile
CID 110448885
6-[(dimethylamino)methyl]-2-(2-hydroxypropyl)-3-oxo-1H-isoindole-1-carbonitrile
CID 110448891
(4Z)-5-(2,5-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 6165826
methyl 3-[1-cyano-3-oxo-6-(trifluoromethyl)-1H-isoindol-2-yl]propanoate
CID 110449065

Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)propyl]-6-methoxy-3-oxo-1H-isoindole-1-carbonitrile?
The IUPAC name of 2-[3-(dimethylamino)propyl]-6-methoxy-3-oxo-1H-isoindole-1-carbonitrile (CID 110448205) is 2-[3-(dimethylamino)propyl]-6-methoxy-3-oxo-1H-isoindole-1-carbonitrile.
What is the SMILES notation for 2-[3-(dimethylamino)propyl]-6-methoxy-3-oxo-1H-isoindole-1-carbonitrile?
The canonical SMILES for 2-[3-(dimethylamino)propyl]-6-methoxy-3-oxo-1H-isoindole-1-carbonitrile is COc1ccc2c(c1)C(C#N)N(CCCN(C)C)C2=O.
What is the InChIKey of 2-[3-(dimethylamino)propyl]-6-methoxy-3-oxo-1H-isoindole-1-carbonitrile?
The InChIKey is WBEOBKBUNMCQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-17(2)7-4-8-18-14(10-16)13-9-11(20-3)5-6-12(13)15(18)19/h5-6,9,14H,4,7-8H2,1-3H3.
What are the key properties of 2-[3-(dimethylamino)propyl]-6-methoxy-3-oxo-1H-isoindole-1-carbonitrile?
2-[3-(dimethylamino)propyl]-6-methoxy-3-oxo-1H-isoindole-1-carbonitrile has a molecular weight of 273.34 g/mol, XLogP of 1.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)propyl]-6-methoxy-3-oxo-1H-isoindole-1-carbonitrile is sourced from PubChem (CID 110448205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).