2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetonitrile

C7H7N3O2 — CID 11137485

IUPAC2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetonitrile
SMILESCc1cn(CC#N)c(=O)[nH]c1=O
InChIInChI=1S/C7H7N3O2/c1-5-4-10(3-2-8)7(12)9-6(5)11/h4H,3H2,1H3,(H,9,11,12)
InChIKeyUMVKCMBKTCDASG-UHFFFAOYSA-N
MW165.15 g/mol
LogP-0.63
Rot. Bonds1

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

2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetonitrile (PubChem CID 11137485) has the molecular formula C7H7N3O2 and a molecular weight of 165.15 g/mol. Its IUPAC name is 2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetonitrile
PubChem CID11137485
Molecular FormulaC7H7N3O2
Molecular Weight165.15 g/mol
Exact Mass165.05
IUPAC Name2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetonitrile
SMILESCc1cn(CC#N)c(=O)[nH]c1=O
InChIInChI=1S/C7H7N3O2/c1-5-4-10(3-2-8)7(12)9-6(5)11/h4H,3H2,1H3,(H,9,11,12)
InChIKeyUMVKCMBKTCDASG-UHFFFAOYSA-N
XLogP-0.63
TPSA78.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.15
LogP ≤ 5-0.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetonitrile?
The IUPAC name of 2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetonitrile (CID 11137485) is 2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetonitrile.
What is the SMILES notation for 2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetonitrile?
The canonical SMILES for 2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetonitrile is Cc1cn(CC#N)c(=O)[nH]c1=O.
What is the InChIKey of 2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetonitrile?
The InChIKey is UMVKCMBKTCDASG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3O2/c1-5-4-10(3-2-8)7(12)9-6(5)11/h4H,3H2,1H3,(H,9,11,12).
What are the key properties of 2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetonitrile?
2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetonitrile has a molecular weight of 165.15 g/mol, XLogP of -0.63, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetonitrile is sourced from PubChem (CID 11137485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).