2-methyl-2-(1-oxo-2H-phthalazin-6-yl)propanenitrile

C12H11N3O — CID 90046323

IUPAC2-methyl-2-(1-oxo-2H-phthalazin-6-yl)propanenitrile
SMILESCC(C)(C#N)c1ccc2c(=O)[nH]ncc2c1
InChIInChI=1S/C12H11N3O/c1-12(2,7-13)9-3-4-10-8(5-9)6-14-15-11(10)16/h3-6H,1-2H3,(H,15,16)
InChIKeyPIINGLUCISPYHX-UHFFFAOYSA-N
MW213.24 g/mol
LogP1.72
Rot. Bonds1

About 2-methyl-2-(1-oxo-2H-phthalazin-6-yl)propanenitrile

2-methyl-2-(1-oxo-2H-phthalazin-6-yl)propanenitrile (PubChem CID 90046323) has the molecular formula C12H11N3O and a molecular weight of 213.24 g/mol. Its IUPAC name is 2-methyl-2-(1-oxo-2H-phthalazin-6-yl)propanenitrile.

Molecular Properties

Compound Name2-methyl-2-(1-oxo-2H-phthalazin-6-yl)propanenitrile
PubChem CID90046323
Molecular FormulaC12H11N3O
Molecular Weight213.24 g/mol
Exact Mass213.09
IUPAC Name2-methyl-2-(1-oxo-2H-phthalazin-6-yl)propanenitrile
SMILESCC(C)(C#N)c1ccc2c(=O)[nH]ncc2c1
InChIInChI=1S/C12H11N3O/c1-12(2,7-13)9-3-4-10-8(5-9)6-14-15-11(10)16/h3-6H,1-2H3,(H,15,16)
InChIKeyPIINGLUCISPYHX-UHFFFAOYSA-N
XLogP1.72
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-methyl-2-(1-oxo-2H-phthalazin-6-yl)propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(1-oxo-2H-phthalazin-6-yl)propanenitrile?
The IUPAC name of 2-methyl-2-(1-oxo-2H-phthalazin-6-yl)propanenitrile (CID 90046323) is 2-methyl-2-(1-oxo-2H-phthalazin-6-yl)propanenitrile.
What is the SMILES notation for 2-methyl-2-(1-oxo-2H-phthalazin-6-yl)propanenitrile?
The canonical SMILES for 2-methyl-2-(1-oxo-2H-phthalazin-6-yl)propanenitrile is CC(C)(C#N)c1ccc2c(=O)[nH]ncc2c1.
What is the InChIKey of 2-methyl-2-(1-oxo-2H-phthalazin-6-yl)propanenitrile?
The InChIKey is PIINGLUCISPYHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O/c1-12(2,7-13)9-3-4-10-8(5-9)6-14-15-11(10)16/h3-6H,1-2H3,(H,15,16).
What are the key properties of 2-methyl-2-(1-oxo-2H-phthalazin-6-yl)propanenitrile?
2-methyl-2-(1-oxo-2H-phthalazin-6-yl)propanenitrile has a molecular weight of 213.24 g/mol, XLogP of 1.72, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(1-oxo-2H-phthalazin-6-yl)propanenitrile is sourced from PubChem (CID 90046323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).