2-(2,4-dioxo-1H-pyrimidin-5-yl)acetonitrile

C6H5N3O2 — CID 14386112

IUPAC2-(2,4-dioxo-1H-pyrimidin-5-yl)acetonitrile
SMILESN#CCc1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C6H5N3O2/c7-2-1-4-3-8-6(11)9-5(4)10/h3H,1H2,(H2,8,9,10,11)
InChIKeyQKUOFCILOCWJNI-UHFFFAOYSA-N
MW151.12 g/mol
LogP-0.87
Rot. Bonds1

About 2-(2,4-dioxo-1H-pyrimidin-5-yl)acetonitrile

2-(2,4-dioxo-1H-pyrimidin-5-yl)acetonitrile (PubChem CID 14386112) has the molecular formula C6H5N3O2 and a molecular weight of 151.12 g/mol. Its IUPAC name is 2-(2,4-dioxo-1H-pyrimidin-5-yl)acetonitrile.

Molecular Properties

Compound Name2-(2,4-dioxo-1H-pyrimidin-5-yl)acetonitrile
PubChem CID14386112
Molecular FormulaC6H5N3O2
Molecular Weight151.12 g/mol
Exact Mass151.04
IUPAC Name2-(2,4-dioxo-1H-pyrimidin-5-yl)acetonitrile
SMILESN#CCc1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C6H5N3O2/c7-2-1-4-3-8-6(11)9-5(4)10/h3H,1H2,(H2,8,9,10,11)
InChIKeyQKUOFCILOCWJNI-UHFFFAOYSA-N
XLogP-0.87
TPSA89.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.12
LogP ≤ 5-0.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dioxo-1H-pyrimidin-5-yl)acetonitrile?
The IUPAC name of 2-(2,4-dioxo-1H-pyrimidin-5-yl)acetonitrile (CID 14386112) is 2-(2,4-dioxo-1H-pyrimidin-5-yl)acetonitrile.
What is the SMILES notation for 2-(2,4-dioxo-1H-pyrimidin-5-yl)acetonitrile?
The canonical SMILES for 2-(2,4-dioxo-1H-pyrimidin-5-yl)acetonitrile is N#CCc1c[nH]c(=O)[nH]c1=O.
What is the InChIKey of 2-(2,4-dioxo-1H-pyrimidin-5-yl)acetonitrile?
The InChIKey is QKUOFCILOCWJNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N3O2/c7-2-1-4-3-8-6(11)9-5(4)10/h3H,1H2,(H2,8,9,10,11).
What are the key properties of 2-(2,4-dioxo-1H-pyrimidin-5-yl)acetonitrile?
2-(2,4-dioxo-1H-pyrimidin-5-yl)acetonitrile has a molecular weight of 151.12 g/mol, XLogP of -0.87, 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-5-yl)acetonitrile is sourced from PubChem (CID 14386112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).