3,3-dimethylindole-2-carbonitrile

C11H10N2 — CID 2752626

IUPAC3,3-dimethylindole-2-carbonitrile
SMILESCC1(C)C(C#N)=Nc2ccccc21
InChIInChI=1S/C11H10N2/c1-11(2)8-5-3-4-6-9(8)13-10(11)7-12/h3-6H,1-2H3
InChIKeyXIJVVHKLSQENPB-UHFFFAOYSA-N
MW170.22 g/mol
LogP2.57
Rot. Bonds

About 3,3-dimethylindole-2-carbonitrile

3,3-dimethylindole-2-carbonitrile (PubChem CID 2752626) has the molecular formula C11H10N2 and a molecular weight of 170.22 g/mol. Its IUPAC name is 3,3-dimethylindole-2-carbonitrile.

Molecular Properties

Compound Name3,3-dimethylindole-2-carbonitrile
PubChem CID2752626
Molecular FormulaC11H10N2
Molecular Weight170.22 g/mol
Exact Mass170.08
IUPAC Name3,3-dimethylindole-2-carbonitrile
SMILESCC1(C)C(C#N)=Nc2ccccc21
InChIInChI=1S/C11H10N2/c1-11(2)8-5-3-4-6-9(8)13-10(11)7-12/h3-6H,1-2H3
InChIKeyXIJVVHKLSQENPB-UHFFFAOYSA-N
XLogP2.57
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.22
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylindole-2-carbonitrile?
The IUPAC name of 3,3-dimethylindole-2-carbonitrile (CID 2752626) is 3,3-dimethylindole-2-carbonitrile.
What is the SMILES notation for 3,3-dimethylindole-2-carbonitrile?
The canonical SMILES for 3,3-dimethylindole-2-carbonitrile is CC1(C)C(C#N)=Nc2ccccc21.
What is the InChIKey of 3,3-dimethylindole-2-carbonitrile?
The InChIKey is XIJVVHKLSQENPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2/c1-11(2)8-5-3-4-6-9(8)13-10(11)7-12/h3-6H,1-2H3.
What are the key properties of 3,3-dimethylindole-2-carbonitrile?
3,3-dimethylindole-2-carbonitrile has a molecular weight of 170.22 g/mol, XLogP of 2.57, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylindole-2-carbonitrile is sourced from PubChem (CID 2752626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).