2-(1,3-dioxo-4H-isoquinolin-2-yl)propanenitrile

C12H10N2O2 — CID 55029145

IUPAC2-(1,3-dioxo-4H-isoquinolin-2-yl)propanenitrile
SMILESCC(C#N)N1C(=O)Cc2ccccc2C1=O
InChIInChI=1S/C12H10N2O2/c1-8(7-13)14-11(15)6-9-4-2-3-5-10(9)12(14)16/h2-5,8H,6H2,1H3
InChIKeyZKLNUEWBLYSLRD-UHFFFAOYSA-N
MW214.22 g/mol
LogP1.12
Rot. Bonds1

About 2-(1,3-dioxo-4H-isoquinolin-2-yl)propanenitrile

2-(1,3-dioxo-4H-isoquinolin-2-yl)propanenitrile (PubChem CID 55029145) has the molecular formula C12H10N2O2 and a molecular weight of 214.22 g/mol. Its IUPAC name is 2-(1,3-dioxo-4H-isoquinolin-2-yl)propanenitrile.

Molecular Properties

Compound Name2-(1,3-dioxo-4H-isoquinolin-2-yl)propanenitrile
PubChem CID55029145
Molecular FormulaC12H10N2O2
Molecular Weight214.22 g/mol
Exact Mass214.07
IUPAC Name2-(1,3-dioxo-4H-isoquinolin-2-yl)propanenitrile
SMILESCC(C#N)N1C(=O)Cc2ccccc2C1=O
InChIInChI=1S/C12H10N2O2/c1-8(7-13)14-11(15)6-9-4-2-3-5-10(9)12(14)16/h2-5,8H,6H2,1H3
InChIKeyZKLNUEWBLYSLRD-UHFFFAOYSA-N
XLogP1.12
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxo-4H-isoquinolin-2-yl)propanenitrile?
The IUPAC name of 2-(1,3-dioxo-4H-isoquinolin-2-yl)propanenitrile (CID 55029145) is 2-(1,3-dioxo-4H-isoquinolin-2-yl)propanenitrile.
What is the SMILES notation for 2-(1,3-dioxo-4H-isoquinolin-2-yl)propanenitrile?
The canonical SMILES for 2-(1,3-dioxo-4H-isoquinolin-2-yl)propanenitrile is CC(C#N)N1C(=O)Cc2ccccc2C1=O.
What is the InChIKey of 2-(1,3-dioxo-4H-isoquinolin-2-yl)propanenitrile?
The InChIKey is ZKLNUEWBLYSLRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O2/c1-8(7-13)14-11(15)6-9-4-2-3-5-10(9)12(14)16/h2-5,8H,6H2,1H3.
What are the key properties of 2-(1,3-dioxo-4H-isoquinolin-2-yl)propanenitrile?
2-(1,3-dioxo-4H-isoquinolin-2-yl)propanenitrile has a molecular weight of 214.22 g/mol, XLogP of 1.12, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxo-4H-isoquinolin-2-yl)propanenitrile is sourced from PubChem (CID 55029145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).