4-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)butanenitrile

C8H7BrClN3O — CID 114583388

IUPAC4-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)butanenitrile
SMILESN#CCCCn1cnc(Cl)c(Br)c1=O
InChIInChI=1S/C8H7BrClN3O/c9-6-7(10)12-5-13(8(6)14)4-2-1-3-11/h5H,1-2,4H2
InChIKeyWDZVVYMZRBNLDE-UHFFFAOYSA-N
MW276.52 g/mol
LogP1.96
Rot. Bonds3

About 4-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)butanenitrile

4-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)butanenitrile (PubChem CID 114583388) has the molecular formula C8H7BrClN3O and a molecular weight of 276.52 g/mol. Its IUPAC name is 4-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)butanenitrile.

Molecular Properties

Compound Name4-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)butanenitrile
PubChem CID114583388
Molecular FormulaC8H7BrClN3O
Molecular Weight276.52 g/mol
Exact Mass274.95
IUPAC Name4-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)butanenitrile
SMILESN#CCCCn1cnc(Cl)c(Br)c1=O
InChIInChI=1S/C8H7BrClN3O/c9-6-7(10)12-5-13(8(6)14)4-2-1-3-11/h5H,1-2,4H2
InChIKeyWDZVVYMZRBNLDE-UHFFFAOYSA-N
XLogP1.96
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.52
LogP ≤ 51.96
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-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)butanenitrile?
The IUPAC name of 4-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)butanenitrile (CID 114583388) is 4-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)butanenitrile.
What is the SMILES notation for 4-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)butanenitrile?
The canonical SMILES for 4-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)butanenitrile is N#CCCCn1cnc(Cl)c(Br)c1=O.
What is the InChIKey of 4-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)butanenitrile?
The InChIKey is WDZVVYMZRBNLDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrClN3O/c9-6-7(10)12-5-13(8(6)14)4-2-1-3-11/h5H,1-2,4H2.
What are the key properties of 4-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)butanenitrile?
4-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)butanenitrile has a molecular weight of 276.52 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)butanenitrile is sourced from PubChem (CID 114583388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).