6-(dimethylamino)-2-(2-methoxyethyl)-3-oxo-1H-isoindole-1-carbonitrile

C14H17N3O2 — CID 110448429

IUPAC6-(dimethylamino)-2-(2-methoxyethyl)-3-oxo-1H-isoindole-1-carbonitrile
SMILESCOCCN1C(=O)c2ccc(N(C)C)cc2C1C#N
InChIInChI=1S/C14H17N3O2/c1-16(2)10-4-5-11-12(8-10)13(9-15)17(14(11)18)6-7-19-3/h4-5,8,13H,6-7H2,1-3H3
InChIKeyZUKHYYYKCUYCRF-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.42
Rot. Bonds4

About 6-(dimethylamino)-2-(2-methoxyethyl)-3-oxo-1H-isoindole-1-carbonitrile

6-(dimethylamino)-2-(2-methoxyethyl)-3-oxo-1H-isoindole-1-carbonitrile (PubChem CID 110448429) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 6-(dimethylamino)-2-(2-methoxyethyl)-3-oxo-1H-isoindole-1-carbonitrile.

Molecular Properties

Compound Name6-(dimethylamino)-2-(2-methoxyethyl)-3-oxo-1H-isoindole-1-carbonitrile
PubChem CID110448429
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name6-(dimethylamino)-2-(2-methoxyethyl)-3-oxo-1H-isoindole-1-carbonitrile
SMILESCOCCN1C(=O)c2ccc(N(C)C)cc2C1C#N
InChIInChI=1S/C14H17N3O2/c1-16(2)10-4-5-11-12(8-10)13(9-15)17(14(11)18)6-7-19-3/h4-5,8,13H,6-7H2,1-3H3
InChIKeyZUKHYYYKCUYCRF-UHFFFAOYSA-N
XLogP1.42
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-(dimethylamino)-2-(3-hydroxypropyl)-3-oxo-1H-isoindole-1-carbonitrile
CID 110448428
6-(dimethylamino)-3-oxo-2-[2-(1,3-thiazol-2-yl)ethyl]-1H-isoindole-1-carbonitrile
CID 110448458
2-(3-methoxypropyl)-6-methyl-3-oxo-1H-isoindole-1-carbonitrile
CID 110448018
2-[3-(dimethylamino)propyl]-6-methoxy-3-oxo-1H-isoindole-1-carbonitrile
CID 110448205
2-[3-(dimethylamino)propyl]-6-methyl-3-oxo-1H-isoindole-1-carbonitrile
CID 110448022
6-[(dimethylamino)methyl]-2-(2-hydroxyethyl)-3-oxo-1H-isoindole-1-carbonitrile
CID 110448885
2-[1-cyano-6-(dimethylamino)-3-oxo-1H-isoindol-2-yl]butanedioic acid
CID 110448462
2-[2-(dimethylamino)ethyl]-3-oxo-1H-isoindole-1-carbonitrile
CID 110447979
methyl 3-[1-cyano-3-oxo-6-(trifluoromethyl)-1H-isoindol-2-yl]propanoate
CID 110449065
6-[(dimethylamino)methyl]-2-(2-hydroxypropyl)-3-oxo-1H-isoindole-1-carbonitrile
CID 110448891
4-chloro-2-(3-methoxypropyl)-3-oxo-1H-isoindole-1-carbonitrile
CID 110448353
2-[4-(dimethylamino)butyl]-3-oxo-1H-isoindole-1-carbonitrile
CID 110447992

Frequently Asked Questions

What is the IUPAC name of 6-(dimethylamino)-2-(2-methoxyethyl)-3-oxo-1H-isoindole-1-carbonitrile?
The IUPAC name of 6-(dimethylamino)-2-(2-methoxyethyl)-3-oxo-1H-isoindole-1-carbonitrile (CID 110448429) is 6-(dimethylamino)-2-(2-methoxyethyl)-3-oxo-1H-isoindole-1-carbonitrile.
What is the SMILES notation for 6-(dimethylamino)-2-(2-methoxyethyl)-3-oxo-1H-isoindole-1-carbonitrile?
The canonical SMILES for 6-(dimethylamino)-2-(2-methoxyethyl)-3-oxo-1H-isoindole-1-carbonitrile is COCCN1C(=O)c2ccc(N(C)C)cc2C1C#N.
What is the InChIKey of 6-(dimethylamino)-2-(2-methoxyethyl)-3-oxo-1H-isoindole-1-carbonitrile?
The InChIKey is ZUKHYYYKCUYCRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-16(2)10-4-5-11-12(8-10)13(9-15)17(14(11)18)6-7-19-3/h4-5,8,13H,6-7H2,1-3H3.
What are the key properties of 6-(dimethylamino)-2-(2-methoxyethyl)-3-oxo-1H-isoindole-1-carbonitrile?
6-(dimethylamino)-2-(2-methoxyethyl)-3-oxo-1H-isoindole-1-carbonitrile has a molecular weight of 259.31 g/mol, XLogP of 1.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(dimethylamino)-2-(2-methoxyethyl)-3-oxo-1H-isoindole-1-carbonitrile is sourced from PubChem (CID 110448429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).