4-(5-bromopyrimidin-2-yl)but-3-ynenitrile

C8H4BrN3 — CID 170475834

IUPAC4-(5-bromopyrimidin-2-yl)but-3-ynenitrile
SMILESN#CCC#Cc1ncc(Br)cn1
InChIInChI=1S/C8H4BrN3/c9-7-5-11-8(12-6-7)3-1-2-4-10/h5-6H,2H2
InChIKeyCEVATIWGJQVDIT-UHFFFAOYSA-N
MW222.04 g/mol
LogP1.50
Rot. Bonds

About 4-(5-bromopyrimidin-2-yl)but-3-ynenitrile

4-(5-bromopyrimidin-2-yl)but-3-ynenitrile (PubChem CID 170475834) has the molecular formula C8H4BrN3 and a molecular weight of 222.04 g/mol. Its IUPAC name is 4-(5-bromopyrimidin-2-yl)but-3-ynenitrile.

Molecular Properties

Compound Name4-(5-bromopyrimidin-2-yl)but-3-ynenitrile
PubChem CID170475834
Molecular FormulaC8H4BrN3
Molecular Weight222.04 g/mol
Exact Mass220.96
IUPAC Name4-(5-bromopyrimidin-2-yl)but-3-ynenitrile
SMILESN#CCC#Cc1ncc(Br)cn1
InChIInChI=1S/C8H4BrN3/c9-7-5-11-8(12-6-7)3-1-2-4-10/h5-6H,2H2
InChIKeyCEVATIWGJQVDIT-UHFFFAOYSA-N
XLogP1.50
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.04
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(5-bromopyrimidin-2-yl)but-3-ynenitrile?
The IUPAC name of 4-(5-bromopyrimidin-2-yl)but-3-ynenitrile (CID 170475834) is 4-(5-bromopyrimidin-2-yl)but-3-ynenitrile.
What is the SMILES notation for 4-(5-bromopyrimidin-2-yl)but-3-ynenitrile?
The canonical SMILES for 4-(5-bromopyrimidin-2-yl)but-3-ynenitrile is N#CCC#Cc1ncc(Br)cn1.
What is the InChIKey of 4-(5-bromopyrimidin-2-yl)but-3-ynenitrile?
The InChIKey is CEVATIWGJQVDIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrN3/c9-7-5-11-8(12-6-7)3-1-2-4-10/h5-6H,2H2.
What are the key properties of 4-(5-bromopyrimidin-2-yl)but-3-ynenitrile?
4-(5-bromopyrimidin-2-yl)but-3-ynenitrile has a molecular weight of 222.04 g/mol, XLogP of 1.50, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromopyrimidin-2-yl)but-3-ynenitrile is sourced from PubChem (CID 170475834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).