3-(1,3-dimethyl-2-oxoindol-3-yl)-2-methylpropanenitrile

C14H16N2O — CID 162413977

IUPAC3-(1,3-dimethyl-2-oxoindol-3-yl)-2-methylpropanenitrile
SMILESCC(C#N)CC1(C)C(=O)N(C)c2ccccc21
InChIInChI=1S/C14H16N2O/c1-10(9-15)8-14(2)11-6-4-5-7-12(11)16(3)13(14)17/h4-7,10H,8H2,1-3H3
InChIKeyKOFBITYDLDYCGW-UHFFFAOYSA-N
MW228.30 g/mol
LogP2.47
Rot. Bonds2

About 3-(1,3-dimethyl-2-oxoindol-3-yl)-2-methylpropanenitrile

3-(1,3-dimethyl-2-oxoindol-3-yl)-2-methylpropanenitrile (PubChem CID 162413977) has the molecular formula C14H16N2O and a molecular weight of 228.30 g/mol. Its IUPAC name is 3-(1,3-dimethyl-2-oxoindol-3-yl)-2-methylpropanenitrile.

Molecular Properties

Compound Name3-(1,3-dimethyl-2-oxoindol-3-yl)-2-methylpropanenitrile
PubChem CID162413977
Molecular FormulaC14H16N2O
Molecular Weight228.30 g/mol
Exact Mass228.13
IUPAC Name3-(1,3-dimethyl-2-oxoindol-3-yl)-2-methylpropanenitrile
SMILESCC(C#N)CC1(C)C(=O)N(C)c2ccccc21
InChIInChI=1S/C14H16N2O/c1-10(9-15)8-14(2)11-6-4-5-7-12(11)16(3)13(14)17/h4-7,10H,8H2,1-3H3
InChIKeyKOFBITYDLDYCGW-UHFFFAOYSA-N
XLogP2.47
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-3-(2,2-dichloroethyl)-1,3-dimethylindol-2-one
CID 102335587
5-(1,3-dimethyl-2-oxoindol-3-yl)pentanenitrile
CID 154710024
3-(2-hydroxybutyl)-1,3-dimethylindol-2-one
CID 102528889
3-ethyl-1,3-dimethylindol-2-one
CID 14449303
3-(2,3-dimethoxypropyl)-1,3-dimethylindol-2-one
CID 175686972
2-(1,3-dimethyl-2-oxoindol-3-yl)acetaldehyde
CID 11183300
2-[(3R)-1,3-dimethyl-2-oxoindol-3-yl]acetic acid
CID 167685372
(3S)-1,3-dimethyl-3-(methylsulfonylmethyl)indol-2-one
CID 125478862
(3R)-3-[2-(dimethylamino)ethyl]-1,3-dimethylindol-2-one
CID 97356041
(3S)-1,3-dimethyl-3-(phenylselanylmethyl)indol-2-one
CID 164682274
1,3,3,4,4-pentamethylquinolin-2-one
CID 57425073
3-(cyclohexylmethyl)-1,3-dimethylindol-2-one
CID 102226125

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dimethyl-2-oxoindol-3-yl)-2-methylpropanenitrile?
The IUPAC name of 3-(1,3-dimethyl-2-oxoindol-3-yl)-2-methylpropanenitrile (CID 162413977) is 3-(1,3-dimethyl-2-oxoindol-3-yl)-2-methylpropanenitrile.
What is the SMILES notation for 3-(1,3-dimethyl-2-oxoindol-3-yl)-2-methylpropanenitrile?
The canonical SMILES for 3-(1,3-dimethyl-2-oxoindol-3-yl)-2-methylpropanenitrile is CC(C#N)CC1(C)C(=O)N(C)c2ccccc21.
What is the InChIKey of 3-(1,3-dimethyl-2-oxoindol-3-yl)-2-methylpropanenitrile?
The InChIKey is KOFBITYDLDYCGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O/c1-10(9-15)8-14(2)11-6-4-5-7-12(11)16(3)13(14)17/h4-7,10H,8H2,1-3H3.
What are the key properties of 3-(1,3-dimethyl-2-oxoindol-3-yl)-2-methylpropanenitrile?
3-(1,3-dimethyl-2-oxoindol-3-yl)-2-methylpropanenitrile has a molecular weight of 228.30 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dimethyl-2-oxoindol-3-yl)-2-methylpropanenitrile is sourced from PubChem (CID 162413977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).