2-(2,4-dioxo-1H-pyrimidin-6-yl)propanenitrile

C7H7N3O2 — CID 83856786

IUPAC2-(2,4-dioxo-1H-pyrimidin-6-yl)propanenitrile
SMILESCC(C#N)c1cc(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C7H7N3O2/c1-4(3-8)5-2-6(11)10-7(12)9-5/h2,4H,1H3,(H2,9,10,11,12)
InChIKeyNFDOZMNVHFGBKF-UHFFFAOYSA-N
MW165.15 g/mol
LogP-0.31
Rot. Bonds1

About 2-(2,4-dioxo-1H-pyrimidin-6-yl)propanenitrile

2-(2,4-dioxo-1H-pyrimidin-6-yl)propanenitrile (PubChem CID 83856786) has the molecular formula C7H7N3O2 and a molecular weight of 165.15 g/mol. Its IUPAC name is 2-(2,4-dioxo-1H-pyrimidin-6-yl)propanenitrile.

Molecular Properties

Compound Name2-(2,4-dioxo-1H-pyrimidin-6-yl)propanenitrile
PubChem CID83856786
Molecular FormulaC7H7N3O2
Molecular Weight165.15 g/mol
Exact Mass165.05
IUPAC Name2-(2,4-dioxo-1H-pyrimidin-6-yl)propanenitrile
SMILESCC(C#N)c1cc(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C7H7N3O2/c1-4(3-8)5-2-6(11)10-7(12)9-5/h2,4H,1H3,(H2,9,10,11,12)
InChIKeyNFDOZMNVHFGBKF-UHFFFAOYSA-N
XLogP-0.31
TPSA89.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.15
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-(2,4-dioxo-1H-pyrimidin-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-(2,4-dioxo-1H-pyrimidin-6-yl)propanenitrile?
The IUPAC name of 2-(2,4-dioxo-1H-pyrimidin-6-yl)propanenitrile (CID 83856786) is 2-(2,4-dioxo-1H-pyrimidin-6-yl)propanenitrile.
What is the SMILES notation for 2-(2,4-dioxo-1H-pyrimidin-6-yl)propanenitrile?
The canonical SMILES for 2-(2,4-dioxo-1H-pyrimidin-6-yl)propanenitrile is CC(C#N)c1cc(=O)[nH]c(=O)[nH]1.
What is the InChIKey of 2-(2,4-dioxo-1H-pyrimidin-6-yl)propanenitrile?
The InChIKey is NFDOZMNVHFGBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3O2/c1-4(3-8)5-2-6(11)10-7(12)9-5/h2,4H,1H3,(H2,9,10,11,12).
What are the key properties of 2-(2,4-dioxo-1H-pyrimidin-6-yl)propanenitrile?
2-(2,4-dioxo-1H-pyrimidin-6-yl)propanenitrile has a molecular weight of 165.15 g/mol, XLogP of -0.31, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dioxo-1H-pyrimidin-6-yl)propanenitrile is sourced from PubChem (CID 83856786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).