4-(6-oxopyrimidin-1-yl)butanenitrile

C8H9N3O — CID 63769524

IUPAC4-(6-oxopyrimidin-1-yl)butanenitrile
SMILESN#CCCCn1cnccc1=O
InChIInChI=1S/C8H9N3O/c9-4-1-2-6-11-7-10-5-3-8(11)12/h3,5,7H,1-2,6H2
InChIKeyUNBKPTGJUVGCSM-UHFFFAOYSA-N
MW163.18 g/mol
LogP0.55
Rot. Bonds3

About 4-(6-oxopyrimidin-1-yl)butanenitrile

4-(6-oxopyrimidin-1-yl)butanenitrile (PubChem CID 63769524) has the molecular formula C8H9N3O and a molecular weight of 163.18 g/mol. Its IUPAC name is 4-(6-oxopyrimidin-1-yl)butanenitrile.

Molecular Properties

Compound Name4-(6-oxopyrimidin-1-yl)butanenitrile
PubChem CID63769524
Molecular FormulaC8H9N3O
Molecular Weight163.18 g/mol
Exact Mass163.07
IUPAC Name4-(6-oxopyrimidin-1-yl)butanenitrile
SMILESN#CCCCn1cnccc1=O
InChIInChI=1S/C8H9N3O/c9-4-1-2-6-11-7-10-5-3-8(11)12/h3,5,7H,1-2,6H2
InChIKeyUNBKPTGJUVGCSM-UHFFFAOYSA-N
XLogP0.55
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 50.55
H-Bond Donors ≤ 50
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-(6-oxopyrimidin-1-yl)butanenitrile?
The IUPAC name of 4-(6-oxopyrimidin-1-yl)butanenitrile (CID 63769524) is 4-(6-oxopyrimidin-1-yl)butanenitrile.
What is the SMILES notation for 4-(6-oxopyrimidin-1-yl)butanenitrile?
The canonical SMILES for 4-(6-oxopyrimidin-1-yl)butanenitrile is N#CCCCn1cnccc1=O.
What is the InChIKey of 4-(6-oxopyrimidin-1-yl)butanenitrile?
The InChIKey is UNBKPTGJUVGCSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O/c9-4-1-2-6-11-7-10-5-3-8(11)12/h3,5,7H,1-2,6H2.
What are the key properties of 4-(6-oxopyrimidin-1-yl)butanenitrile?
4-(6-oxopyrimidin-1-yl)butanenitrile has a molecular weight of 163.18 g/mol, XLogP of 0.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-oxopyrimidin-1-yl)butanenitrile is sourced from PubChem (CID 63769524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).