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

C14H17N3O2 — CID 110448885

IUPAC6-[(dimethylamino)methyl]-2-(2-hydroxyethyl)-3-oxo-1H-isoindole-1-carbonitrile
SMILESCN(C)Cc1ccc2c(c1)C(C#N)N(CCO)C2=O
InChIInChI=1S/C14H17N3O2/c1-16(2)9-10-3-4-11-12(7-10)13(8-15)17(5-6-18)14(11)19/h3-4,7,13,18H,5-6,9H2,1-2H3
InChIKeyMZGCDWNDCCCHDR-UHFFFAOYSA-N
MW259.31 g/mol
LogP0.76
Rot. Bonds4

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

6-[(dimethylamino)methyl]-2-(2-hydroxyethyl)-3-oxo-1H-isoindole-1-carbonitrile (PubChem CID 110448885) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 6-[(dimethylamino)methyl]-2-(2-hydroxyethyl)-3-oxo-1H-isoindole-1-carbonitrile.

Molecular Properties

Compound Name6-[(dimethylamino)methyl]-2-(2-hydroxyethyl)-3-oxo-1H-isoindole-1-carbonitrile
PubChem CID110448885
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name6-[(dimethylamino)methyl]-2-(2-hydroxyethyl)-3-oxo-1H-isoindole-1-carbonitrile
SMILESCN(C)Cc1ccc2c(c1)C(C#N)N(CCO)C2=O
InChIInChI=1S/C14H17N3O2/c1-16(2)9-10-3-4-11-12(7-10)13(8-15)17(5-6-18)14(11)19/h3-4,7,13,18H,5-6,9H2,1-2H3
InChIKeyMZGCDWNDCCCHDR-UHFFFAOYSA-N
XLogP0.76
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(dimethylamino)methyl]-2-(2-hydroxyethyl)-3-oxo-1H-isoindole-1-carbonitrile?
The IUPAC name of 6-[(dimethylamino)methyl]-2-(2-hydroxyethyl)-3-oxo-1H-isoindole-1-carbonitrile (CID 110448885) is 6-[(dimethylamino)methyl]-2-(2-hydroxyethyl)-3-oxo-1H-isoindole-1-carbonitrile.
What is the SMILES notation for 6-[(dimethylamino)methyl]-2-(2-hydroxyethyl)-3-oxo-1H-isoindole-1-carbonitrile?
The canonical SMILES for 6-[(dimethylamino)methyl]-2-(2-hydroxyethyl)-3-oxo-1H-isoindole-1-carbonitrile is CN(C)Cc1ccc2c(c1)C(C#N)N(CCO)C2=O.
What is the InChIKey of 6-[(dimethylamino)methyl]-2-(2-hydroxyethyl)-3-oxo-1H-isoindole-1-carbonitrile?
The InChIKey is MZGCDWNDCCCHDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-16(2)9-10-3-4-11-12(7-10)13(8-15)17(5-6-18)14(11)19/h3-4,7,13,18H,5-6,9H2,1-2H3.
What are the key properties of 6-[(dimethylamino)methyl]-2-(2-hydroxyethyl)-3-oxo-1H-isoindole-1-carbonitrile?
6-[(dimethylamino)methyl]-2-(2-hydroxyethyl)-3-oxo-1H-isoindole-1-carbonitrile has a molecular weight of 259.31 g/mol, XLogP of 0.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(dimethylamino)methyl]-2-(2-hydroxyethyl)-3-oxo-1H-isoindole-1-carbonitrile is sourced from PubChem (CID 110448885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).