2-(2-hydroxypropyl)-4-methyl-3-oxo-1H-isoindole-1-carbonitrile

C13H14N2O2 — CID 110448057

IUPAC2-(2-hydroxypropyl)-4-methyl-3-oxo-1H-isoindole-1-carbonitrile
SMILESCc1cccc2c1C(=O)N(CC(C)O)C2C#N
InChIInChI=1S/C13H14N2O2/c1-8-4-3-5-10-11(6-14)15(7-9(2)16)13(17)12(8)10/h3-5,9,11,16H,7H2,1-2H3
InChIKeyVRTPAVDXPCTMOQ-UHFFFAOYSA-N
MW230.27 g/mol
LogP1.40
Rot. Bonds2

About 2-(2-hydroxypropyl)-4-methyl-3-oxo-1H-isoindole-1-carbonitrile

2-(2-hydroxypropyl)-4-methyl-3-oxo-1H-isoindole-1-carbonitrile (PubChem CID 110448057) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 2-(2-hydroxypropyl)-4-methyl-3-oxo-1H-isoindole-1-carbonitrile.

Molecular Properties

Compound Name2-(2-hydroxypropyl)-4-methyl-3-oxo-1H-isoindole-1-carbonitrile
PubChem CID110448057
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name2-(2-hydroxypropyl)-4-methyl-3-oxo-1H-isoindole-1-carbonitrile
SMILESCc1cccc2c1C(=O)N(CC(C)O)C2C#N
InChIInChI=1S/C13H14N2O2/c1-8-4-3-5-10-11(6-14)15(7-9(2)16)13(17)12(8)10/h3-5,9,11,16H,7H2,1-2H3
InChIKeyVRTPAVDXPCTMOQ-UHFFFAOYSA-N
XLogP1.40
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(2-hydroxypropyl)-4-methyl-3-oxo-1H-isoindole-1-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxypropyl)-4-methyl-3-oxo-1H-isoindole-1-carbonitrile?
The IUPAC name of 2-(2-hydroxypropyl)-4-methyl-3-oxo-1H-isoindole-1-carbonitrile (CID 110448057) is 2-(2-hydroxypropyl)-4-methyl-3-oxo-1H-isoindole-1-carbonitrile.
What is the SMILES notation for 2-(2-hydroxypropyl)-4-methyl-3-oxo-1H-isoindole-1-carbonitrile?
The canonical SMILES for 2-(2-hydroxypropyl)-4-methyl-3-oxo-1H-isoindole-1-carbonitrile is Cc1cccc2c1C(=O)N(CC(C)O)C2C#N.
What is the InChIKey of 2-(2-hydroxypropyl)-4-methyl-3-oxo-1H-isoindole-1-carbonitrile?
The InChIKey is VRTPAVDXPCTMOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-8-4-3-5-10-11(6-14)15(7-9(2)16)13(17)12(8)10/h3-5,9,11,16H,7H2,1-2H3.
What are the key properties of 2-(2-hydroxypropyl)-4-methyl-3-oxo-1H-isoindole-1-carbonitrile?
2-(2-hydroxypropyl)-4-methyl-3-oxo-1H-isoindole-1-carbonitrile has a molecular weight of 230.27 g/mol, XLogP of 1.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxypropyl)-4-methyl-3-oxo-1H-isoindole-1-carbonitrile is sourced from PubChem (CID 110448057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).