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

C9H11N3O2 — CID 10607808

IUPAC4-(5-methyl-2,4-dioxopyrimidin-1-yl)butanenitrile
SMILESCc1cn(CCCC#N)c(=O)[nH]c1=O
InChIInChI=1S/C9H11N3O2/c1-7-6-12(5-3-2-4-10)9(14)11-8(7)13/h6H,2-3,5H2,1H3,(H,11,13,14)
InChIKeyXVGAMZCEORFBAP-UHFFFAOYSA-N
MW193.21 g/mol
LogP0.15
Rot. Bonds3

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

4-(5-methyl-2,4-dioxopyrimidin-1-yl)butanenitrile (PubChem CID 10607808) has the molecular formula C9H11N3O2 and a molecular weight of 193.21 g/mol. Its IUPAC name is 4-(5-methyl-2,4-dioxopyrimidin-1-yl)butanenitrile.

Molecular Properties

Compound Name4-(5-methyl-2,4-dioxopyrimidin-1-yl)butanenitrile
PubChem CID10607808
Molecular FormulaC9H11N3O2
Molecular Weight193.21 g/mol
Exact Mass193.09
IUPAC Name4-(5-methyl-2,4-dioxopyrimidin-1-yl)butanenitrile
SMILESCc1cn(CCCC#N)c(=O)[nH]c1=O
InChIInChI=1S/C9H11N3O2/c1-7-6-12(5-3-2-4-10)9(14)11-8(7)13/h6H,2-3,5H2,1H3,(H,11,13,14)
InChIKeyXVGAMZCEORFBAP-UHFFFAOYSA-N
XLogP0.15
TPSA78.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.21
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(5-methyl-2,4-dioxopyrimidin-1-yl)butanenitrile?
The IUPAC name of 4-(5-methyl-2,4-dioxopyrimidin-1-yl)butanenitrile (CID 10607808) is 4-(5-methyl-2,4-dioxopyrimidin-1-yl)butanenitrile.
What is the SMILES notation for 4-(5-methyl-2,4-dioxopyrimidin-1-yl)butanenitrile?
The canonical SMILES for 4-(5-methyl-2,4-dioxopyrimidin-1-yl)butanenitrile is Cc1cn(CCCC#N)c(=O)[nH]c1=O.
What is the InChIKey of 4-(5-methyl-2,4-dioxopyrimidin-1-yl)butanenitrile?
The InChIKey is XVGAMZCEORFBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O2/c1-7-6-12(5-3-2-4-10)9(14)11-8(7)13/h6H,2-3,5H2,1H3,(H,11,13,14).
What are the key properties of 4-(5-methyl-2,4-dioxopyrimidin-1-yl)butanenitrile?
4-(5-methyl-2,4-dioxopyrimidin-1-yl)butanenitrile has a molecular weight of 193.21 g/mol, XLogP of 0.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methyl-2,4-dioxopyrimidin-1-yl)butanenitrile is sourced from PubChem (CID 10607808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).