3-(1H-indol-2-yl)-3-oxopropanenitrile

C11H8N2O — CID 22925172

IUPAC3-(1H-indol-2-yl)-3-oxopropanenitrile
SMILESN#CCC(=O)c1cc2ccccc2[nH]1
InChIInChI=1S/C11H8N2O/c12-6-5-11(14)10-7-8-3-1-2-4-9(8)13-10/h1-4,7,13H,5H2
InChIKeyLQEUUJZMVCLJKU-UHFFFAOYSA-N
MW184.20 g/mol
LogP2.26
Rot. Bonds2

About 3-(1H-indol-2-yl)-3-oxopropanenitrile

3-(1H-indol-2-yl)-3-oxopropanenitrile (PubChem CID 22925172) has the molecular formula C11H8N2O and a molecular weight of 184.20 g/mol. Its IUPAC name is 3-(1H-indol-2-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(1H-indol-2-yl)-3-oxopropanenitrile
PubChem CID22925172
Molecular FormulaC11H8N2O
Molecular Weight184.20 g/mol
Exact Mass184.06
IUPAC Name3-(1H-indol-2-yl)-3-oxopropanenitrile
SMILESN#CCC(=O)c1cc2ccccc2[nH]1
InChIInChI=1S/C11H8N2O/c12-6-5-11(14)10-7-8-3-1-2-4-9(8)13-10/h1-4,7,13H,5H2
InChIKeyLQEUUJZMVCLJKU-UHFFFAOYSA-N
XLogP2.26
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.20
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-2-yl)-3-oxopropanenitrile?
The IUPAC name of 3-(1H-indol-2-yl)-3-oxopropanenitrile (CID 22925172) is 3-(1H-indol-2-yl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(1H-indol-2-yl)-3-oxopropanenitrile?
The canonical SMILES for 3-(1H-indol-2-yl)-3-oxopropanenitrile is N#CCC(=O)c1cc2ccccc2[nH]1.
What is the InChIKey of 3-(1H-indol-2-yl)-3-oxopropanenitrile?
The InChIKey is LQEUUJZMVCLJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O/c12-6-5-11(14)10-7-8-3-1-2-4-9(8)13-10/h1-4,7,13H,5H2.
What are the key properties of 3-(1H-indol-2-yl)-3-oxopropanenitrile?
3-(1H-indol-2-yl)-3-oxopropanenitrile has a molecular weight of 184.20 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-2-yl)-3-oxopropanenitrile is sourced from PubChem (CID 22925172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).