3-(3-methyl-2,6-dioxopyrimidin-1-yl)propanenitrile

C8H9N3O2 — CID 63800511

IUPAC3-(3-methyl-2,6-dioxopyrimidin-1-yl)propanenitrile
SMILESCn1ccc(=O)n(CCC#N)c1=O
InChIInChI=1S/C8H9N3O2/c1-10-6-3-7(12)11(8(10)13)5-2-4-9/h3,6H,2,5H2,1H3
InChIKeyOZZAZDLWKNZYKG-UHFFFAOYSA-N
MW179.18 g/mol
LogP-0.54
Rot. Bonds2

About 3-(3-methyl-2,6-dioxopyrimidin-1-yl)propanenitrile

3-(3-methyl-2,6-dioxopyrimidin-1-yl)propanenitrile (PubChem CID 63800511) has the molecular formula C8H9N3O2 and a molecular weight of 179.18 g/mol. Its IUPAC name is 3-(3-methyl-2,6-dioxopyrimidin-1-yl)propanenitrile.

Molecular Properties

Compound Name3-(3-methyl-2,6-dioxopyrimidin-1-yl)propanenitrile
PubChem CID63800511
Molecular FormulaC8H9N3O2
Molecular Weight179.18 g/mol
Exact Mass179.07
IUPAC Name3-(3-methyl-2,6-dioxopyrimidin-1-yl)propanenitrile
SMILESCn1ccc(=O)n(CCC#N)c1=O
InChIInChI=1S/C8H9N3O2/c1-10-6-3-7(12)11(8(10)13)5-2-4-9/h3,6H,2,5H2,1H3
InChIKeyOZZAZDLWKNZYKG-UHFFFAOYSA-N
XLogP-0.54
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.18
LogP ≤ 5-0.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-2,6-dioxopyrimidin-1-yl)propanenitrile?
The IUPAC name of 3-(3-methyl-2,6-dioxopyrimidin-1-yl)propanenitrile (CID 63800511) is 3-(3-methyl-2,6-dioxopyrimidin-1-yl)propanenitrile.
What is the SMILES notation for 3-(3-methyl-2,6-dioxopyrimidin-1-yl)propanenitrile?
The canonical SMILES for 3-(3-methyl-2,6-dioxopyrimidin-1-yl)propanenitrile is Cn1ccc(=O)n(CCC#N)c1=O.
What is the InChIKey of 3-(3-methyl-2,6-dioxopyrimidin-1-yl)propanenitrile?
The InChIKey is OZZAZDLWKNZYKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O2/c1-10-6-3-7(12)11(8(10)13)5-2-4-9/h3,6H,2,5H2,1H3.
What are the key properties of 3-(3-methyl-2,6-dioxopyrimidin-1-yl)propanenitrile?
3-(3-methyl-2,6-dioxopyrimidin-1-yl)propanenitrile has a molecular weight of 179.18 g/mol, XLogP of -0.54, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-2,6-dioxopyrimidin-1-yl)propanenitrile is sourced from PubChem (CID 63800511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).