2-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)acetonitrile

C8H9N3O2 — CID 14386110

IUPAC2-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)acetonitrile
SMILESCn1cc(CC#N)c(=O)n(C)c1=O
InChIInChI=1S/C8H9N3O2/c1-10-5-6(3-4-9)7(12)11(2)8(10)13/h5H,3H2,1-2H3
InChIKeyWFTOUMKZNYJQMN-UHFFFAOYSA-N
MW179.18 g/mol
LogP-0.85
Rot. Bonds1

About 2-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)acetonitrile

2-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)acetonitrile (PubChem CID 14386110) has the molecular formula C8H9N3O2 and a molecular weight of 179.18 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)acetonitrile.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)acetonitrile
PubChem CID14386110
Molecular FormulaC8H9N3O2
Molecular Weight179.18 g/mol
Exact Mass179.07
IUPAC Name2-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)acetonitrile
SMILESCn1cc(CC#N)c(=O)n(C)c1=O
InChIInChI=1S/C8H9N3O2/c1-10-5-6(3-4-9)7(12)11(2)8(10)13/h5H,3H2,1-2H3
InChIKeyWFTOUMKZNYJQMN-UHFFFAOYSA-N
XLogP-0.85
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.18
LogP ≤ 5-0.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)acetonitrile?
The IUPAC name of 2-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)acetonitrile (CID 14386110) is 2-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)acetonitrile.
What is the SMILES notation for 2-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)acetonitrile?
The canonical SMILES for 2-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)acetonitrile is Cn1cc(CC#N)c(=O)n(C)c1=O.
What is the InChIKey of 2-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)acetonitrile?
The InChIKey is WFTOUMKZNYJQMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O2/c1-10-5-6(3-4-9)7(12)11(2)8(10)13/h5H,3H2,1-2H3.
What are the key properties of 2-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)acetonitrile?
2-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)acetonitrile has a molecular weight of 179.18 g/mol, XLogP of -0.85, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)acetonitrile is sourced from PubChem (CID 14386110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).