3-hydroxy-3-(5H-imidazo[5,1-a]isoindol-5-yl)-2,2-dimethylpropanenitrile

C15H15N3O — CID 129283016

IUPAC3-hydroxy-3-(5H-imidazo[5,1-a]isoindol-5-yl)-2,2-dimethylpropanenitrile
SMILESCC(C)(C#N)C(O)C1c2ccccc2-c2cncn21
InChIInChI=1S/C15H15N3O/c1-15(2,8-16)14(19)13-11-6-4-3-5-10(11)12-7-17-9-18(12)13/h3-7,9,13-14,19H,1-2H3
InChIKeyJHTDGFPULNNCIJ-UHFFFAOYSA-N
MW253.31 g/mol
LogP2.36
Rot. Bonds2

About 3-hydroxy-3-(5H-imidazo[5,1-a]isoindol-5-yl)-2,2-dimethylpropanenitrile

3-hydroxy-3-(5H-imidazo[5,1-a]isoindol-5-yl)-2,2-dimethylpropanenitrile (PubChem CID 129283016) has the molecular formula C15H15N3O and a molecular weight of 253.31 g/mol. Its IUPAC name is 3-hydroxy-3-(5H-imidazo[5,1-a]isoindol-5-yl)-2,2-dimethylpropanenitrile.

Molecular Properties

Compound Name3-hydroxy-3-(5H-imidazo[5,1-a]isoindol-5-yl)-2,2-dimethylpropanenitrile
PubChem CID129283016
Molecular FormulaC15H15N3O
Molecular Weight253.31 g/mol
Exact Mass253.12
IUPAC Name3-hydroxy-3-(5H-imidazo[5,1-a]isoindol-5-yl)-2,2-dimethylpropanenitrile
SMILESCC(C)(C#N)C(O)C1c2ccccc2-c2cncn21
InChIInChI=1S/C15H15N3O/c1-15(2,8-16)14(19)13-11-6-4-3-5-10(11)12-7-17-9-18(12)13/h3-7,9,13-14,19H,1-2H3
InChIKeyJHTDGFPULNNCIJ-UHFFFAOYSA-N
XLogP2.36
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.31
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R)-1-(5H-imidazo[5,1-a]isoindol-5-yl)ethanol
CID 137405700
(1S)-1-(5H-imidazo[5,1-a]isoindol-5-yl)ethanol
CID 137405860
(1R)-1-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]propan-1-ol;(1S)-1-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]propan-1-ol;(1R)-1-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]propan-1-ol;(1S)-1-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]propan-1-ol
CID 157478620
(1S)-1-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]ethane-1,2-diol
CID 129283133
(R)-cyclohexyl-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]methanol
CID 129282494
1-cyclohexyl-2-(5H-imidazo[5,1-a]isoindol-5-yl)propan-1-ol
CID 70874781
(3R,4S)-4-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-2,6-dimethylheptan-3-ol
CID 153484861
(3R,4R)-4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-2,6-dimethylheptan-3-ol
CID 153484841
4-(5H-imidazo[5,1-a]isoindol-5-yl)cyclohexane-1-carbonitrile
CID 137374490
(1R,2S)-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-1-(2-propylpyrazol-3-yl)propan-1-ol
CID 137413027
trans-(1R,2S)-2-(5H-imidazo[5,1-a]isoindol-5-yl)cyclobutan-1-ol
CID 137405919
(3R,4R)-1-ethylsulfonyl-4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]pyrrolidin-3-ol
CID 129282505

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-(5H-imidazo[5,1-a]isoindol-5-yl)-2,2-dimethylpropanenitrile?
The IUPAC name of 3-hydroxy-3-(5H-imidazo[5,1-a]isoindol-5-yl)-2,2-dimethylpropanenitrile (CID 129283016) is 3-hydroxy-3-(5H-imidazo[5,1-a]isoindol-5-yl)-2,2-dimethylpropanenitrile.
What is the SMILES notation for 3-hydroxy-3-(5H-imidazo[5,1-a]isoindol-5-yl)-2,2-dimethylpropanenitrile?
The canonical SMILES for 3-hydroxy-3-(5H-imidazo[5,1-a]isoindol-5-yl)-2,2-dimethylpropanenitrile is CC(C)(C#N)C(O)C1c2ccccc2-c2cncn21.
What is the InChIKey of 3-hydroxy-3-(5H-imidazo[5,1-a]isoindol-5-yl)-2,2-dimethylpropanenitrile?
The InChIKey is JHTDGFPULNNCIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O/c1-15(2,8-16)14(19)13-11-6-4-3-5-10(11)12-7-17-9-18(12)13/h3-7,9,13-14,19H,1-2H3.
What are the key properties of 3-hydroxy-3-(5H-imidazo[5,1-a]isoindol-5-yl)-2,2-dimethylpropanenitrile?
3-hydroxy-3-(5H-imidazo[5,1-a]isoindol-5-yl)-2,2-dimethylpropanenitrile has a molecular weight of 253.31 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-(5H-imidazo[5,1-a]isoindol-5-yl)-2,2-dimethylpropanenitrile is sourced from PubChem (CID 129283016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).