3-oxo-1H-indene-1,2,2-tricarbonitrile

C12H5N3O — CID 150384710

IUPAC3-oxo-1H-indene-1,2,2-tricarbonitrile
SMILESN#CC1c2ccccc2C(=O)C1(C#N)C#N
InChIInChI=1S/C12H5N3O/c13-5-10-8-3-1-2-4-9(8)11(16)12(10,6-14)7-15/h1-4,10H
InChIKeyHALNPOMHBQKLAH-UHFFFAOYSA-N
MW207.19 g/mol
LogP1.52
Rot. Bonds

About 3-oxo-1H-indene-1,2,2-tricarbonitrile

3-oxo-1H-indene-1,2,2-tricarbonitrile (PubChem CID 150384710) has the molecular formula C12H5N3O and a molecular weight of 207.19 g/mol. Its IUPAC name is 3-oxo-1H-indene-1,2,2-tricarbonitrile.

Molecular Properties

Compound Name3-oxo-1H-indene-1,2,2-tricarbonitrile
PubChem CID150384710
Molecular FormulaC12H5N3O
Molecular Weight207.19 g/mol
Exact Mass207.04
IUPAC Name3-oxo-1H-indene-1,2,2-tricarbonitrile
SMILESN#CC1c2ccccc2C(=O)C1(C#N)C#N
InChIInChI=1S/C12H5N3O/c13-5-10-8-3-1-2-4-9(8)11(16)12(10,6-14)7-15/h1-4,10H
InChIKeyHALNPOMHBQKLAH-UHFFFAOYSA-N
XLogP1.52
TPSA88.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.19
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-1H-indene-1,2,2-tricarbonitrile?
The IUPAC name of 3-oxo-1H-indene-1,2,2-tricarbonitrile (CID 150384710) is 3-oxo-1H-indene-1,2,2-tricarbonitrile.
What is the SMILES notation for 3-oxo-1H-indene-1,2,2-tricarbonitrile?
The canonical SMILES for 3-oxo-1H-indene-1,2,2-tricarbonitrile is N#CC1c2ccccc2C(=O)C1(C#N)C#N.
What is the InChIKey of 3-oxo-1H-indene-1,2,2-tricarbonitrile?
The InChIKey is HALNPOMHBQKLAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5N3O/c13-5-10-8-3-1-2-4-9(8)11(16)12(10,6-14)7-15/h1-4,10H.
What are the key properties of 3-oxo-1H-indene-1,2,2-tricarbonitrile?
3-oxo-1H-indene-1,2,2-tricarbonitrile has a molecular weight of 207.19 g/mol, XLogP of 1.52, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-1H-indene-1,2,2-tricarbonitrile is sourced from PubChem (CID 150384710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).