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

C9H10BrN3O — CID 66309765

IUPAC5-(5-bromo-6-oxopyrimidin-1-yl)pentanenitrile
SMILESN#CCCCCn1cncc(Br)c1=O
InChIInChI=1S/C9H10BrN3O/c10-8-6-12-7-13(9(8)14)5-3-1-2-4-11/h6-7H,1-3,5H2
InChIKeyVUQZAZCNJWYTAQ-UHFFFAOYSA-N
MW256.10 g/mol
LogP1.70
Rot. Bonds4

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

5-(5-bromo-6-oxopyrimidin-1-yl)pentanenitrile (PubChem CID 66309765) has the molecular formula C9H10BrN3O and a molecular weight of 256.10 g/mol. Its IUPAC name is 5-(5-bromo-6-oxopyrimidin-1-yl)pentanenitrile.

Molecular Properties

Compound Name5-(5-bromo-6-oxopyrimidin-1-yl)pentanenitrile
PubChem CID66309765
Molecular FormulaC9H10BrN3O
Molecular Weight256.10 g/mol
Exact Mass255.00
IUPAC Name5-(5-bromo-6-oxopyrimidin-1-yl)pentanenitrile
SMILESN#CCCCCn1cncc(Br)c1=O
InChIInChI=1S/C9H10BrN3O/c10-8-6-12-7-13(9(8)14)5-3-1-2-4-11/h6-7H,1-3,5H2
InChIKeyVUQZAZCNJWYTAQ-UHFFFAOYSA-N
XLogP1.70
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.10
LogP ≤ 51.70
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-(5-bromo-6-oxopyrimidin-1-yl)pentanenitrile?
The IUPAC name of 5-(5-bromo-6-oxopyrimidin-1-yl)pentanenitrile (CID 66309765) is 5-(5-bromo-6-oxopyrimidin-1-yl)pentanenitrile.
What is the SMILES notation for 5-(5-bromo-6-oxopyrimidin-1-yl)pentanenitrile?
The canonical SMILES for 5-(5-bromo-6-oxopyrimidin-1-yl)pentanenitrile is N#CCCCCn1cncc(Br)c1=O.
What is the InChIKey of 5-(5-bromo-6-oxopyrimidin-1-yl)pentanenitrile?
The InChIKey is VUQZAZCNJWYTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrN3O/c10-8-6-12-7-13(9(8)14)5-3-1-2-4-11/h6-7H,1-3,5H2.
What are the key properties of 5-(5-bromo-6-oxopyrimidin-1-yl)pentanenitrile?
5-(5-bromo-6-oxopyrimidin-1-yl)pentanenitrile has a molecular weight of 256.10 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromo-6-oxopyrimidin-1-yl)pentanenitrile is sourced from PubChem (CID 66309765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).