2-[5-(1-hydroxyethyl)-2-oxo-3H-indol-1-yl]acetonitrile

C12H12N2O2 — CID 84758428

IUPAC2-[5-(1-hydroxyethyl)-2-oxo-3H-indol-1-yl]acetonitrile
SMILESCC(O)c1ccc2c(c1)CC(=O)N2CC#N
InChIInChI=1S/C12H12N2O2/c1-8(15)9-2-3-11-10(6-9)7-12(16)14(11)5-4-13/h2-3,6,8,15H,5,7H2,1H3
InChIKeyUFVITUKMWDAYDH-UHFFFAOYSA-N
MW216.24 g/mol
LogP1.15
Rot. Bonds2

About 2-[5-(1-hydroxyethyl)-2-oxo-3H-indol-1-yl]acetonitrile

2-[5-(1-hydroxyethyl)-2-oxo-3H-indol-1-yl]acetonitrile (PubChem CID 84758428) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is 2-[5-(1-hydroxyethyl)-2-oxo-3H-indol-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[5-(1-hydroxyethyl)-2-oxo-3H-indol-1-yl]acetonitrile
PubChem CID84758428
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name2-[5-(1-hydroxyethyl)-2-oxo-3H-indol-1-yl]acetonitrile
SMILESCC(O)c1ccc2c(c1)CC(=O)N2CC#N
InChIInChI=1S/C12H12N2O2/c1-8(15)9-2-3-11-10(6-9)7-12(16)14(11)5-4-13/h2-3,6,8,15H,5,7H2,1H3
InChIKeyUFVITUKMWDAYDH-UHFFFAOYSA-N
XLogP1.15
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

4-[[5-(1-hydroxyethyl)-2-oxo-3H-indol-1-yl]methyl]benzonitrile
CID 84758433
5-[(1R)-1-hydroxyethyl]-1-methyl-3H-indol-2-one
CID 82758338
2-(5-nitro-2-oxo-3H-indol-1-yl)acetonitrile
CID 165104212
1-ethyl-7-(1-hydroxyethyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 82176086
2-[[1-(cyanomethyl)-2-oxo-3H-indol-5-yl]-methylamino]acetic acid
CID 117099864
1-ethyl-5-(1-hydroxypropyl)-3H-indol-2-one
CID 82172045
1-ethyl-5-[hydroxy-(4-methylphenyl)methyl]-3H-indol-2-one
CID 82172057
5-(2-methylpropanoyl)-1-prop-2-ynyl-3H-indol-2-one
CID 84758316
5-(1-hydroxy-2-methylpropyl)-1-methyl-3H-indol-2-one
CID 61087220
7-(1-hydroxyethyl)-4-prop-2-ynyl-1,4-benzothiazin-3-one
CID 84615358
1-(3-hydroxybutyl)-5-nitro-3H-indol-2-one
CID 114983007
3-(5-amino-2-oxo-3H-indol-1-yl)-2,2-dimethylpropanenitrile
CID 115233774

Frequently Asked Questions

What is the IUPAC name of 2-[5-(1-hydroxyethyl)-2-oxo-3H-indol-1-yl]acetonitrile?
The IUPAC name of 2-[5-(1-hydroxyethyl)-2-oxo-3H-indol-1-yl]acetonitrile (CID 84758428) is 2-[5-(1-hydroxyethyl)-2-oxo-3H-indol-1-yl]acetonitrile.
What is the SMILES notation for 2-[5-(1-hydroxyethyl)-2-oxo-3H-indol-1-yl]acetonitrile?
The canonical SMILES for 2-[5-(1-hydroxyethyl)-2-oxo-3H-indol-1-yl]acetonitrile is CC(O)c1ccc2c(c1)CC(=O)N2CC#N.
What is the InChIKey of 2-[5-(1-hydroxyethyl)-2-oxo-3H-indol-1-yl]acetonitrile?
The InChIKey is UFVITUKMWDAYDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c1-8(15)9-2-3-11-10(6-9)7-12(16)14(11)5-4-13/h2-3,6,8,15H,5,7H2,1H3.
What are the key properties of 2-[5-(1-hydroxyethyl)-2-oxo-3H-indol-1-yl]acetonitrile?
2-[5-(1-hydroxyethyl)-2-oxo-3H-indol-1-yl]acetonitrile has a molecular weight of 216.24 g/mol, XLogP of 1.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1-hydroxyethyl)-2-oxo-3H-indol-1-yl]acetonitrile is sourced from PubChem (CID 84758428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).