2-bromo-4-chloropyrimidine-5-carbonyl chloride

C5HBrCl2N2O — CID 133056953

IUPAC2-bromo-4-chloropyrimidine-5-carbonyl chloride
SMILESO=C(Cl)c1cnc(Br)nc1Cl
InChIInChI=1S/C5HBrCl2N2O/c6-5-9-1-2(4(8)11)3(7)10-5/h1H
InChIKeyYFCFEZNUTWWNMJ-UHFFFAOYSA-N
MW255.89 g/mol
LogP2.27
Rot. Bonds1

About 2-bromo-4-chloropyrimidine-5-carbonyl chloride

2-bromo-4-chloropyrimidine-5-carbonyl chloride (PubChem CID 133056953) has the molecular formula C5HBrCl2N2O and a molecular weight of 255.89 g/mol. Its IUPAC name is 2-bromo-4-chloropyrimidine-5-carbonyl chloride.

Molecular Properties

Compound Name2-bromo-4-chloropyrimidine-5-carbonyl chloride
PubChem CID133056953
Molecular FormulaC5HBrCl2N2O
Molecular Weight255.89 g/mol
Exact Mass253.86
IUPAC Name2-bromo-4-chloropyrimidine-5-carbonyl chloride
SMILESO=C(Cl)c1cnc(Br)nc1Cl
InChIInChI=1S/C5HBrCl2N2O/c6-5-9-1-2(4(8)11)3(7)10-5/h1H
InChIKeyYFCFEZNUTWWNMJ-UHFFFAOYSA-N
XLogP2.27
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.89
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-chloropyrimidine-5-carbonyl chloride?
The IUPAC name of 2-bromo-4-chloropyrimidine-5-carbonyl chloride (CID 133056953) is 2-bromo-4-chloropyrimidine-5-carbonyl chloride.
What is the SMILES notation for 2-bromo-4-chloropyrimidine-5-carbonyl chloride?
The canonical SMILES for 2-bromo-4-chloropyrimidine-5-carbonyl chloride is O=C(Cl)c1cnc(Br)nc1Cl.
What is the InChIKey of 2-bromo-4-chloropyrimidine-5-carbonyl chloride?
The InChIKey is YFCFEZNUTWWNMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5HBrCl2N2O/c6-5-9-1-2(4(8)11)3(7)10-5/h1H.
What are the key properties of 2-bromo-4-chloropyrimidine-5-carbonyl chloride?
2-bromo-4-chloropyrimidine-5-carbonyl chloride has a molecular weight of 255.89 g/mol, XLogP of 2.27, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-chloropyrimidine-5-carbonyl chloride is sourced from PubChem (CID 133056953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).