2-[(3S)-1,3-dimethyl-2-oxoindol-3-yl]acetonitrile

C12H12N2O — CID 67887973

IUPAC2-[(3S)-1,3-dimethyl-2-oxoindol-3-yl]acetonitrile
SMILESCN1C(=O)[C@@](C)(CC#N)c2ccccc21
InChIInChI=1S/C12H12N2O/c1-12(7-8-13)9-5-3-4-6-10(9)14(2)11(12)15/h3-6H,7H2,1-2H3/t12-/m0/s1
InChIKeyKLMROSXUNZHVIW-LBPRGKRZSA-N
MW200.24 g/mol
LogP1.83
Rot. Bonds1

About 2-[(3S)-1,3-dimethyl-2-oxoindol-3-yl]acetonitrile

2-[(3S)-1,3-dimethyl-2-oxoindol-3-yl]acetonitrile (PubChem CID 67887973) has the molecular formula C12H12N2O and a molecular weight of 200.24 g/mol. Its IUPAC name is 2-[(3S)-1,3-dimethyl-2-oxoindol-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[(3S)-1,3-dimethyl-2-oxoindol-3-yl]acetonitrile
PubChem CID67887973
Molecular FormulaC12H12N2O
Molecular Weight200.24 g/mol
Exact Mass200.09
IUPAC Name2-[(3S)-1,3-dimethyl-2-oxoindol-3-yl]acetonitrile
SMILESCN1C(=O)[C@@](C)(CC#N)c2ccccc21
InChIInChI=1S/C12H12N2O/c1-12(7-8-13)9-5-3-4-6-10(9)14(2)11(12)15/h3-6H,7H2,1-2H3/t12-/m0/s1
InChIKeyKLMROSXUNZHVIW-LBPRGKRZSA-N
XLogP1.83
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1,3-dimethyl-2-oxoindol-3-yl]acetonitrile?
The IUPAC name of 2-[(3S)-1,3-dimethyl-2-oxoindol-3-yl]acetonitrile (CID 67887973) is 2-[(3S)-1,3-dimethyl-2-oxoindol-3-yl]acetonitrile.
What is the SMILES notation for 2-[(3S)-1,3-dimethyl-2-oxoindol-3-yl]acetonitrile?
The canonical SMILES for 2-[(3S)-1,3-dimethyl-2-oxoindol-3-yl]acetonitrile is CN1C(=O)[C@@](C)(CC#N)c2ccccc21.
What is the InChIKey of 2-[(3S)-1,3-dimethyl-2-oxoindol-3-yl]acetonitrile?
The InChIKey is KLMROSXUNZHVIW-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H12N2O/c1-12(7-8-13)9-5-3-4-6-10(9)14(2)11(12)15/h3-6H,7H2,1-2H3/t12-/m0/s1.
What are the key properties of 2-[(3S)-1,3-dimethyl-2-oxoindol-3-yl]acetonitrile?
2-[(3S)-1,3-dimethyl-2-oxoindol-3-yl]acetonitrile has a molecular weight of 200.24 g/mol, XLogP of 1.83, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1,3-dimethyl-2-oxoindol-3-yl]acetonitrile is sourced from PubChem (CID 67887973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).