3-oxoindene-1,2-dicarbonitrile

C11H4N2O — CID 154003103

IUPAC3-oxoindene-1,2-dicarbonitrile
SMILESN#CC1=C(C#N)c2ccccc2C1=O
InChIInChI=1S/C11H4N2O/c12-5-9-7-3-1-2-4-8(7)11(14)10(9)6-13/h1-4H
InChIKeyQBSHTHXUVOHTGS-UHFFFAOYSA-N
MW180.17 g/mol
LogP1.68
Rot. Bonds

About 3-oxoindene-1,2-dicarbonitrile

3-oxoindene-1,2-dicarbonitrile (PubChem CID 154003103) has the molecular formula C11H4N2O and a molecular weight of 180.17 g/mol. Its IUPAC name is 3-oxoindene-1,2-dicarbonitrile.

Molecular Properties

Compound Name3-oxoindene-1,2-dicarbonitrile
PubChem CID154003103
Molecular FormulaC11H4N2O
Molecular Weight180.17 g/mol
Exact Mass180.03
IUPAC Name3-oxoindene-1,2-dicarbonitrile
SMILESN#CC1=C(C#N)c2ccccc2C1=O
InChIInChI=1S/C11H4N2O/c12-5-9-7-3-1-2-4-8(7)11(14)10(9)6-13/h1-4H
InChIKeyQBSHTHXUVOHTGS-UHFFFAOYSA-N
XLogP1.68
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.17
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-oxoindene-1,2-dicarbonitrile?
The IUPAC name of 3-oxoindene-1,2-dicarbonitrile (CID 154003103) is 3-oxoindene-1,2-dicarbonitrile.
What is the SMILES notation for 3-oxoindene-1,2-dicarbonitrile?
The canonical SMILES for 3-oxoindene-1,2-dicarbonitrile is N#CC1=C(C#N)c2ccccc2C1=O.
What is the InChIKey of 3-oxoindene-1,2-dicarbonitrile?
The InChIKey is QBSHTHXUVOHTGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H4N2O/c12-5-9-7-3-1-2-4-8(7)11(14)10(9)6-13/h1-4H.
What are the key properties of 3-oxoindene-1,2-dicarbonitrile?
3-oxoindene-1,2-dicarbonitrile has a molecular weight of 180.17 g/mol, XLogP of 1.68, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxoindene-1,2-dicarbonitrile is sourced from PubChem (CID 154003103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).