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

C14H17N3O2 — CID 110448428

IUPAC6-(dimethylamino)-2-(3-hydroxypropyl)-3-oxo-1H-isoindole-1-carbonitrile
SMILESCN(C)c1ccc2c(c1)C(C#N)N(CCCO)C2=O
InChIInChI=1S/C14H17N3O2/c1-16(2)10-4-5-11-12(8-10)13(9-15)17(14(11)19)6-3-7-18/h4-5,8,13,18H,3,6-7H2,1-2H3
InChIKeyWVZYMARTSXMSFC-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.16
Rot. Bonds4

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

6-(dimethylamino)-2-(3-hydroxypropyl)-3-oxo-1H-isoindole-1-carbonitrile (PubChem CID 110448428) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 6-(dimethylamino)-2-(3-hydroxypropyl)-3-oxo-1H-isoindole-1-carbonitrile.

Molecular Properties

Compound Name6-(dimethylamino)-2-(3-hydroxypropyl)-3-oxo-1H-isoindole-1-carbonitrile
PubChem CID110448428
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name6-(dimethylamino)-2-(3-hydroxypropyl)-3-oxo-1H-isoindole-1-carbonitrile
SMILESCN(C)c1ccc2c(c1)C(C#N)N(CCCO)C2=O
InChIInChI=1S/C14H17N3O2/c1-16(2)10-4-5-11-12(8-10)13(9-15)17(14(11)19)6-3-7-18/h4-5,8,13,18H,3,6-7H2,1-2H3
InChIKeyWVZYMARTSXMSFC-UHFFFAOYSA-N
XLogP1.16
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 ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-(dimethylamino)-2-(2-methoxyethyl)-3-oxo-1H-isoindole-1-carbonitrile
CID 110448429
6-(dimethylamino)-3-oxo-2-[2-(1,3-thiazol-2-yl)ethyl]-1H-isoindole-1-carbonitrile
CID 110448458
6-[(dimethylamino)methyl]-2-(2-hydroxyethyl)-3-oxo-1H-isoindole-1-carbonitrile
CID 110448885
6-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]-3-oxo-1H-isoindole-1-carbonitrile
CID 110448453
2-[3-(dimethylamino)propyl]-6-methyl-3-oxo-1H-isoindole-1-carbonitrile
CID 110448022
6-(dimethylamino)-3-oxo-2-(pyridin-3-ylmethyl)-1H-isoindole-1-carbonitrile
CID 110448449
2-[3-(dimethylamino)propyl]-6-methoxy-3-oxo-1H-isoindole-1-carbonitrile
CID 110448205
2-[1-cyano-6-(dimethylamino)-3-oxo-1H-isoindol-2-yl]butanedioic acid
CID 110448462
2-(3-methoxypropyl)-6-methyl-3-oxo-1H-isoindole-1-carbonitrile
CID 110448018
2-[4-(dimethylamino)butyl]-3-oxo-1H-isoindole-1-carbonitrile
CID 110447992
6-[(dimethylamino)methyl]-2-(2-hydroxypropyl)-3-oxo-1H-isoindole-1-carbonitrile
CID 110448891
2-[2-(dimethylamino)ethyl]-3-oxo-1H-isoindole-1-carbonitrile
CID 110447979

Frequently Asked Questions

What is the IUPAC name of 6-(dimethylamino)-2-(3-hydroxypropyl)-3-oxo-1H-isoindole-1-carbonitrile?
The IUPAC name of 6-(dimethylamino)-2-(3-hydroxypropyl)-3-oxo-1H-isoindole-1-carbonitrile (CID 110448428) is 6-(dimethylamino)-2-(3-hydroxypropyl)-3-oxo-1H-isoindole-1-carbonitrile.
What is the SMILES notation for 6-(dimethylamino)-2-(3-hydroxypropyl)-3-oxo-1H-isoindole-1-carbonitrile?
The canonical SMILES for 6-(dimethylamino)-2-(3-hydroxypropyl)-3-oxo-1H-isoindole-1-carbonitrile is CN(C)c1ccc2c(c1)C(C#N)N(CCCO)C2=O.
What is the InChIKey of 6-(dimethylamino)-2-(3-hydroxypropyl)-3-oxo-1H-isoindole-1-carbonitrile?
The InChIKey is WVZYMARTSXMSFC-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)19)6-3-7-18/h4-5,8,13,18H,3,6-7H2,1-2H3.
What are the key properties of 6-(dimethylamino)-2-(3-hydroxypropyl)-3-oxo-1H-isoindole-1-carbonitrile?
6-(dimethylamino)-2-(3-hydroxypropyl)-3-oxo-1H-isoindole-1-carbonitrile has a molecular weight of 259.31 g/mol, XLogP of 1.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(dimethylamino)-2-(3-hydroxypropyl)-3-oxo-1H-isoindole-1-carbonitrile is sourced from PubChem (CID 110448428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).