5-(5-acetyl-3-methyl-2,4-dioxopyrimidin-1-yl)pentanenitrile

C12H15N3O3 — CID 80643649

IUPAC5-(5-acetyl-3-methyl-2,4-dioxopyrimidin-1-yl)pentanenitrile
SMILESCC(=O)c1cn(CCCCC#N)c(=O)n(C)c1=O
InChIInChI=1S/C12H15N3O3/c1-9(16)10-8-15(7-5-3-4-6-13)12(18)14(2)11(10)17/h8H,3-5,7H2,1-2H3
InChIKeyVRRMFKVUGIJWNE-UHFFFAOYSA-N
MW249.27 g/mol
LogP0.44
Rot. Bonds5

About 5-(5-acetyl-3-methyl-2,4-dioxopyrimidin-1-yl)pentanenitrile

5-(5-acetyl-3-methyl-2,4-dioxopyrimidin-1-yl)pentanenitrile (PubChem CID 80643649) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is 5-(5-acetyl-3-methyl-2,4-dioxopyrimidin-1-yl)pentanenitrile.

Molecular Properties

Compound Name5-(5-acetyl-3-methyl-2,4-dioxopyrimidin-1-yl)pentanenitrile
PubChem CID80643649
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name5-(5-acetyl-3-methyl-2,4-dioxopyrimidin-1-yl)pentanenitrile
SMILESCC(=O)c1cn(CCCCC#N)c(=O)n(C)c1=O
InChIInChI=1S/C12H15N3O3/c1-9(16)10-8-15(7-5-3-4-6-13)12(18)14(2)11(10)17/h8H,3-5,7H2,1-2H3
InChIKeyVRRMFKVUGIJWNE-UHFFFAOYSA-N
XLogP0.44
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 5-(5-acetyl-3-methyl-2,4-dioxopyrimidin-1-yl)pentanenitrile?
The IUPAC name of 5-(5-acetyl-3-methyl-2,4-dioxopyrimidin-1-yl)pentanenitrile (CID 80643649) is 5-(5-acetyl-3-methyl-2,4-dioxopyrimidin-1-yl)pentanenitrile.
What is the SMILES notation for 5-(5-acetyl-3-methyl-2,4-dioxopyrimidin-1-yl)pentanenitrile?
The canonical SMILES for 5-(5-acetyl-3-methyl-2,4-dioxopyrimidin-1-yl)pentanenitrile is CC(=O)c1cn(CCCCC#N)c(=O)n(C)c1=O.
What is the InChIKey of 5-(5-acetyl-3-methyl-2,4-dioxopyrimidin-1-yl)pentanenitrile?
The InChIKey is VRRMFKVUGIJWNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c1-9(16)10-8-15(7-5-3-4-6-13)12(18)14(2)11(10)17/h8H,3-5,7H2,1-2H3.
What are the key properties of 5-(5-acetyl-3-methyl-2,4-dioxopyrimidin-1-yl)pentanenitrile?
5-(5-acetyl-3-methyl-2,4-dioxopyrimidin-1-yl)pentanenitrile has a molecular weight of 249.27 g/mol, XLogP of 0.44, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-acetyl-3-methyl-2,4-dioxopyrimidin-1-yl)pentanenitrile is sourced from PubChem (CID 80643649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).