5-(6-oxopyrimidin-1-yl)pentanenitrile

C9H11N3O — CID 63768499

IUPAC5-(6-oxopyrimidin-1-yl)pentanenitrile
SMILESN#CCCCCn1cnccc1=O
InChIInChI=1S/C9H11N3O/c10-5-2-1-3-7-12-8-11-6-4-9(12)13/h4,6,8H,1-3,7H2
InChIKeyFFPQWULGXFNTEM-UHFFFAOYSA-N
MW177.21 g/mol
LogP0.94
Rot. Bonds4

About 5-(6-oxopyrimidin-1-yl)pentanenitrile

5-(6-oxopyrimidin-1-yl)pentanenitrile (PubChem CID 63768499) has the molecular formula C9H11N3O and a molecular weight of 177.21 g/mol. Its IUPAC name is 5-(6-oxopyrimidin-1-yl)pentanenitrile.

Molecular Properties

Compound Name5-(6-oxopyrimidin-1-yl)pentanenitrile
PubChem CID63768499
Molecular FormulaC9H11N3O
Molecular Weight177.21 g/mol
Exact Mass177.09
IUPAC Name5-(6-oxopyrimidin-1-yl)pentanenitrile
SMILESN#CCCCCn1cnccc1=O
InChIInChI=1S/C9H11N3O/c10-5-2-1-3-7-12-8-11-6-4-9(12)13/h4,6,8H,1-3,7H2
InChIKeyFFPQWULGXFNTEM-UHFFFAOYSA-N
XLogP0.94
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.21
LogP ≤ 50.94
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 5-(6-oxopyrimidin-1-yl)pentanenitrile?
The IUPAC name of 5-(6-oxopyrimidin-1-yl)pentanenitrile (CID 63768499) is 5-(6-oxopyrimidin-1-yl)pentanenitrile.
What is the SMILES notation for 5-(6-oxopyrimidin-1-yl)pentanenitrile?
The canonical SMILES for 5-(6-oxopyrimidin-1-yl)pentanenitrile is N#CCCCCn1cnccc1=O.
What is the InChIKey of 5-(6-oxopyrimidin-1-yl)pentanenitrile?
The InChIKey is FFPQWULGXFNTEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O/c10-5-2-1-3-7-12-8-11-6-4-9(12)13/h4,6,8H,1-3,7H2.
What are the key properties of 5-(6-oxopyrimidin-1-yl)pentanenitrile?
5-(6-oxopyrimidin-1-yl)pentanenitrile has a molecular weight of 177.21 g/mol, XLogP of 0.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-oxopyrimidin-1-yl)pentanenitrile is sourced from PubChem (CID 63768499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).