2-(1,3-dimethyl-2-oxo-3H-indol-5-yl)acetonitrile

C12H12N2O — CID 84775817

IUPAC2-(1,3-dimethyl-2-oxo-3H-indol-5-yl)acetonitrile
SMILESCC1C(=O)N(C)c2ccc(CC#N)cc21
InChIInChI=1S/C12H12N2O/c1-8-10-7-9(5-6-13)3-4-11(10)14(2)12(8)15/h3-4,7-8H,5H2,1-2H3
InChIKeyMLSOPFXQZYIYQH-UHFFFAOYSA-N
MW200.24 g/mol
LogP1.83
Rot. Bonds1

About 2-(1,3-dimethyl-2-oxo-3H-indol-5-yl)acetonitrile

2-(1,3-dimethyl-2-oxo-3H-indol-5-yl)acetonitrile (PubChem CID 84775817) has the molecular formula C12H12N2O and a molecular weight of 200.24 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2-oxo-3H-indol-5-yl)acetonitrile.

Molecular Properties

Compound Name2-(1,3-dimethyl-2-oxo-3H-indol-5-yl)acetonitrile
PubChem CID84775817
Molecular FormulaC12H12N2O
Molecular Weight200.24 g/mol
Exact Mass200.09
IUPAC Name2-(1,3-dimethyl-2-oxo-3H-indol-5-yl)acetonitrile
SMILESCC1C(=O)N(C)c2ccc(CC#N)cc21
InChIInChI=1S/C12H12N2O/c1-8-10-7-9(5-6-13)3-4-11(10)14(2)12(8)15/h3-4,7-8H,5H2,1-2H3
InChIKeyMLSOPFXQZYIYQH-UHFFFAOYSA-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-(1,3-dimethyl-2-oxo-3H-indol-5-yl)acetonitrile?
The IUPAC name of 2-(1,3-dimethyl-2-oxo-3H-indol-5-yl)acetonitrile (CID 84775817) is 2-(1,3-dimethyl-2-oxo-3H-indol-5-yl)acetonitrile.
What is the SMILES notation for 2-(1,3-dimethyl-2-oxo-3H-indol-5-yl)acetonitrile?
The canonical SMILES for 2-(1,3-dimethyl-2-oxo-3H-indol-5-yl)acetonitrile is CC1C(=O)N(C)c2ccc(CC#N)cc21.
What is the InChIKey of 2-(1,3-dimethyl-2-oxo-3H-indol-5-yl)acetonitrile?
The InChIKey is MLSOPFXQZYIYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O/c1-8-10-7-9(5-6-13)3-4-11(10)14(2)12(8)15/h3-4,7-8H,5H2,1-2H3.
What are the key properties of 2-(1,3-dimethyl-2-oxo-3H-indol-5-yl)acetonitrile?
2-(1,3-dimethyl-2-oxo-3H-indol-5-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-(1,3-dimethyl-2-oxo-3H-indol-5-yl)acetonitrile is sourced from PubChem (CID 84775817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).