5-bromo-4,6-dioxo-1H-pyrimidine-2-carbonitrile

C5H2BrN3O2 — CID 140602682

IUPAC5-bromo-4,6-dioxo-1H-pyrimidine-2-carbonitrile
SMILESN#CC1=NC(=O)C(Br)C(=O)N1
InChIInChI=1S/C5H2BrN3O2/c6-3-4(10)8-2(1-7)9-5(3)11/h3H,(H,8,9,10,11)
InChIKeyYDQUCLVHLQOTLD-UHFFFAOYSA-N
MW215.99 g/mol
LogP-0.67
Rot. Bonds

About 5-bromo-4,6-dioxo-1H-pyrimidine-2-carbonitrile

5-bromo-4,6-dioxo-1H-pyrimidine-2-carbonitrile (PubChem CID 140602682) has the molecular formula C5H2BrN3O2 and a molecular weight of 215.99 g/mol. Its IUPAC name is 5-bromo-4,6-dioxo-1H-pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name5-bromo-4,6-dioxo-1H-pyrimidine-2-carbonitrile
PubChem CID140602682
Molecular FormulaC5H2BrN3O2
Molecular Weight215.99 g/mol
Exact Mass214.93
IUPAC Name5-bromo-4,6-dioxo-1H-pyrimidine-2-carbonitrile
SMILESN#CC1=NC(=O)C(Br)C(=O)N1
InChIInChI=1S/C5H2BrN3O2/c6-3-4(10)8-2(1-7)9-5(3)11/h3H,(H,8,9,10,11)
InChIKeyYDQUCLVHLQOTLD-UHFFFAOYSA-N
XLogP-0.67
TPSA82.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.99
LogP ≤ 5-0.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4,6-dioxo-1H-pyrimidine-2-carbonitrile?
The IUPAC name of 5-bromo-4,6-dioxo-1H-pyrimidine-2-carbonitrile (CID 140602682) is 5-bromo-4,6-dioxo-1H-pyrimidine-2-carbonitrile.
What is the SMILES notation for 5-bromo-4,6-dioxo-1H-pyrimidine-2-carbonitrile?
The canonical SMILES for 5-bromo-4,6-dioxo-1H-pyrimidine-2-carbonitrile is N#CC1=NC(=O)C(Br)C(=O)N1.
What is the InChIKey of 5-bromo-4,6-dioxo-1H-pyrimidine-2-carbonitrile?
The InChIKey is YDQUCLVHLQOTLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2BrN3O2/c6-3-4(10)8-2(1-7)9-5(3)11/h3H,(H,8,9,10,11).
What are the key properties of 5-bromo-4,6-dioxo-1H-pyrimidine-2-carbonitrile?
5-bromo-4,6-dioxo-1H-pyrimidine-2-carbonitrile has a molecular weight of 215.99 g/mol, XLogP of -0.67, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4,6-dioxo-1H-pyrimidine-2-carbonitrile is sourced from PubChem (CID 140602682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).