2-(5-bromo-2,4-dioxo-1H-pyrimidin-6-yl)acetonitrile

C6H4BrN3O2 — CID 83866863

IUPAC2-(5-bromo-2,4-dioxo-1H-pyrimidin-6-yl)acetonitrile
SMILESN#CCc1[nH]c(=O)[nH]c(=O)c1Br
InChIInChI=1S/C6H4BrN3O2/c7-4-3(1-2-8)9-6(12)10-5(4)11/h1H2,(H2,9,10,11,12)
InChIKeySMROTNQKQCDUNF-UHFFFAOYSA-N
MW230.02 g/mol
LogP-0.11
Rot. Bonds1

About 2-(5-bromo-2,4-dioxo-1H-pyrimidin-6-yl)acetonitrile

2-(5-bromo-2,4-dioxo-1H-pyrimidin-6-yl)acetonitrile (PubChem CID 83866863) has the molecular formula C6H4BrN3O2 and a molecular weight of 230.02 g/mol. Its IUPAC name is 2-(5-bromo-2,4-dioxo-1H-pyrimidin-6-yl)acetonitrile.

Molecular Properties

Compound Name2-(5-bromo-2,4-dioxo-1H-pyrimidin-6-yl)acetonitrile
PubChem CID83866863
Molecular FormulaC6H4BrN3O2
Molecular Weight230.02 g/mol
Exact Mass228.95
IUPAC Name2-(5-bromo-2,4-dioxo-1H-pyrimidin-6-yl)acetonitrile
SMILESN#CCc1[nH]c(=O)[nH]c(=O)c1Br
InChIInChI=1S/C6H4BrN3O2/c7-4-3(1-2-8)9-6(12)10-5(4)11/h1H2,(H2,9,10,11,12)
InChIKeySMROTNQKQCDUNF-UHFFFAOYSA-N
XLogP-0.11
TPSA89.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.02
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-(5-bromo-2,4-dioxo-1H-pyrimidin-6-yl)acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2,4-dioxo-1H-pyrimidin-6-yl)acetonitrile?
The IUPAC name of 2-(5-bromo-2,4-dioxo-1H-pyrimidin-6-yl)acetonitrile (CID 83866863) is 2-(5-bromo-2,4-dioxo-1H-pyrimidin-6-yl)acetonitrile.
What is the SMILES notation for 2-(5-bromo-2,4-dioxo-1H-pyrimidin-6-yl)acetonitrile?
The canonical SMILES for 2-(5-bromo-2,4-dioxo-1H-pyrimidin-6-yl)acetonitrile is N#CCc1[nH]c(=O)[nH]c(=O)c1Br.
What is the InChIKey of 2-(5-bromo-2,4-dioxo-1H-pyrimidin-6-yl)acetonitrile?
The InChIKey is SMROTNQKQCDUNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4BrN3O2/c7-4-3(1-2-8)9-6(12)10-5(4)11/h1H2,(H2,9,10,11,12).
What are the key properties of 2-(5-bromo-2,4-dioxo-1H-pyrimidin-6-yl)acetonitrile?
2-(5-bromo-2,4-dioxo-1H-pyrimidin-6-yl)acetonitrile has a molecular weight of 230.02 g/mol, XLogP of -0.11, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2,4-dioxo-1H-pyrimidin-6-yl)acetonitrile is sourced from PubChem (CID 83866863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).