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

C8H8BrN3O — CID 66310184

IUPAC4-(5-bromo-6-oxopyrimidin-1-yl)butanenitrile
SMILESN#CCCCn1cncc(Br)c1=O
InChIInChI=1S/C8H8BrN3O/c9-7-5-11-6-12(8(7)13)4-2-1-3-10/h5-6H,1-2,4H2
InChIKeyKLNMMLUOABMOBE-UHFFFAOYSA-N
MW242.08 g/mol
LogP1.31
Rot. Bonds3

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

4-(5-bromo-6-oxopyrimidin-1-yl)butanenitrile (PubChem CID 66310184) has the molecular formula C8H8BrN3O and a molecular weight of 242.08 g/mol. Its IUPAC name is 4-(5-bromo-6-oxopyrimidin-1-yl)butanenitrile.

Molecular Properties

Compound Name4-(5-bromo-6-oxopyrimidin-1-yl)butanenitrile
PubChem CID66310184
Molecular FormulaC8H8BrN3O
Molecular Weight242.08 g/mol
Exact Mass240.99
IUPAC Name4-(5-bromo-6-oxopyrimidin-1-yl)butanenitrile
SMILESN#CCCCn1cncc(Br)c1=O
InChIInChI=1S/C8H8BrN3O/c9-7-5-11-6-12(8(7)13)4-2-1-3-10/h5-6H,1-2,4H2
InChIKeyKLNMMLUOABMOBE-UHFFFAOYSA-N
XLogP1.31
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.08
LogP ≤ 51.31
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-6-oxopyrimidin-1-yl)butanenitrile?
The IUPAC name of 4-(5-bromo-6-oxopyrimidin-1-yl)butanenitrile (CID 66310184) is 4-(5-bromo-6-oxopyrimidin-1-yl)butanenitrile.
What is the SMILES notation for 4-(5-bromo-6-oxopyrimidin-1-yl)butanenitrile?
The canonical SMILES for 4-(5-bromo-6-oxopyrimidin-1-yl)butanenitrile is N#CCCCn1cncc(Br)c1=O.
What is the InChIKey of 4-(5-bromo-6-oxopyrimidin-1-yl)butanenitrile?
The InChIKey is KLNMMLUOABMOBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrN3O/c9-7-5-11-6-12(8(7)13)4-2-1-3-10/h5-6H,1-2,4H2.
What are the key properties of 4-(5-bromo-6-oxopyrimidin-1-yl)butanenitrile?
4-(5-bromo-6-oxopyrimidin-1-yl)butanenitrile has a molecular weight of 242.08 g/mol, XLogP of 1.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-6-oxopyrimidin-1-yl)butanenitrile is sourced from PubChem (CID 66310184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).