3-[1-(2,3-dihydro-1H-inden-5-yl)-2-hydroxypropan-2-yl]benzonitrile

C19H19NO — CID 115481286

IUPAC3-[1-(2,3-dihydro-1H-inden-5-yl)-2-hydroxypropan-2-yl]benzonitrile
SMILESCC(O)(Cc1ccc2c(c1)CCC2)c1cccc(C#N)c1
InChIInChI=1S/C19H19NO/c1-19(21,18-7-2-4-15(11-18)13-20)12-14-8-9-16-5-3-6-17(16)10-14/h2,4,7-11,21H,3,5-6,12H2,1H3
InChIKeyWJJCRZULTGUQGY-UHFFFAOYSA-N
MW277.37 g/mol
LogP3.50
Rot. Bonds3

About 3-[1-(2,3-dihydro-1H-inden-5-yl)-2-hydroxypropan-2-yl]benzonitrile

3-[1-(2,3-dihydro-1H-inden-5-yl)-2-hydroxypropan-2-yl]benzonitrile (PubChem CID 115481286) has the molecular formula C19H19NO and a molecular weight of 277.37 g/mol. Its IUPAC name is 3-[1-(2,3-dihydro-1H-inden-5-yl)-2-hydroxypropan-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[1-(2,3-dihydro-1H-inden-5-yl)-2-hydroxypropan-2-yl]benzonitrile
PubChem CID115481286
Molecular FormulaC19H19NO
Molecular Weight277.37 g/mol
Exact Mass277.15
IUPAC Name3-[1-(2,3-dihydro-1H-inden-5-yl)-2-hydroxypropan-2-yl]benzonitrile
SMILESCC(O)(Cc1ccc2c(c1)CCC2)c1cccc(C#N)c1
InChIInChI=1S/C19H19NO/c1-19(21,18-7-2-4-15(11-18)13-20)12-14-8-9-16-5-3-6-17(16)10-14/h2,4,7-11,21H,3,5-6,12H2,1H3
InChIKeyWJJCRZULTGUQGY-UHFFFAOYSA-N
XLogP3.50
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[1-(2,3-dihydro-1H-inden-5-yl)-2-hydroxypropan-2-yl]benzonitrile with MolForge

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

Launch Full Analysis

Related Compounds

3-[1-(3,4-difluorophenyl)-2-hydroxypropan-2-yl]benzonitrile
CID 82920764
3-[1-(4-bromophenyl)-2-hydroxypropan-2-yl]benzonitrile
CID 115481262
3-[1-(3,5-difluorophenyl)-2-hydroxypropan-2-yl]benzonitrile
CID 105402704
3-[1-(5-ethyl-2-pyridinyl)-2-hydroxypropan-2-yl]benzonitrile
CID 115481461
3-[1-(4-fluoro-2-methylphenyl)-2-hydroxypropan-2-yl]benzonitrile
CID 114346981
2,2-dimethyl-3-(5,6,7,8-tetrahydronaphthalen-2-yl)propanenitrile
CID 116927629
3-[1-(5-ethylthiophen-2-yl)-2-hydroxypropan-2-yl]benzonitrile
CID 115481395
3-[2-hydroxy-1-(1,3-thiazol-2-yl)propan-2-yl]benzonitrile
CID 113318919
3-[1-hydroxy-1-(3-propylphenyl)ethyl]benzonitrile
CID 116542774
4-[1-(3-chlorophenyl)-2-hydroxypropan-2-yl]benzonitrile
CID 115481532
4-[1-(3,4-dimethylphenyl)-2-hydroxypropan-2-yl]benzonitrile
CID 115481701
3-(1-hydroxy-1-pyrrolidin-2-ylethyl)benzonitrile
CID 115481382

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,3-dihydro-1H-inden-5-yl)-2-hydroxypropan-2-yl]benzonitrile?
The IUPAC name of 3-[1-(2,3-dihydro-1H-inden-5-yl)-2-hydroxypropan-2-yl]benzonitrile (CID 115481286) is 3-[1-(2,3-dihydro-1H-inden-5-yl)-2-hydroxypropan-2-yl]benzonitrile.
What is the SMILES notation for 3-[1-(2,3-dihydro-1H-inden-5-yl)-2-hydroxypropan-2-yl]benzonitrile?
The canonical SMILES for 3-[1-(2,3-dihydro-1H-inden-5-yl)-2-hydroxypropan-2-yl]benzonitrile is CC(O)(Cc1ccc2c(c1)CCC2)c1cccc(C#N)c1.
What is the InChIKey of 3-[1-(2,3-dihydro-1H-inden-5-yl)-2-hydroxypropan-2-yl]benzonitrile?
The InChIKey is WJJCRZULTGUQGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO/c1-19(21,18-7-2-4-15(11-18)13-20)12-14-8-9-16-5-3-6-17(16)10-14/h2,4,7-11,21H,3,5-6,12H2,1H3.
What are the key properties of 3-[1-(2,3-dihydro-1H-inden-5-yl)-2-hydroxypropan-2-yl]benzonitrile?
3-[1-(2,3-dihydro-1H-inden-5-yl)-2-hydroxypropan-2-yl]benzonitrile has a molecular weight of 277.37 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,3-dihydro-1H-inden-5-yl)-2-hydroxypropan-2-yl]benzonitrile is sourced from PubChem (CID 115481286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).