pyrimidine-5-carbonyl chloride

C5H3ClN2O — CID 15839553

IUPACpyrimidine-5-carbonyl chloride
SMILESO=C(Cl)c1cncnc1
InChIInChI=1S/C5H3ClN2O/c6-5(9)4-1-7-3-8-2-4/h1-3H
InChIKeyNFKXXURQUMEXDJ-UHFFFAOYSA-N
MW142.54 g/mol
LogP0.86
Rot. Bonds1

About pyrimidine-5-carbonyl chloride

pyrimidine-5-carbonyl chloride (PubChem CID 15839553) has the molecular formula C5H3ClN2O and a molecular weight of 142.54 g/mol. Its IUPAC name is pyrimidine-5-carbonyl chloride.

Molecular Properties

Compound Namepyrimidine-5-carbonyl chloride
PubChem CID15839553
Molecular FormulaC5H3ClN2O
Molecular Weight142.54 g/mol
Exact Mass141.99
IUPAC Namepyrimidine-5-carbonyl chloride
SMILESO=C(Cl)c1cncnc1
InChIInChI=1S/C5H3ClN2O/c6-5(9)4-1-7-3-8-2-4/h1-3H
InChIKeyNFKXXURQUMEXDJ-UHFFFAOYSA-N
XLogP0.86
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.54
LogP ≤ 50.86
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 pyrimidine-5-carbonyl chloride?
The IUPAC name of pyrimidine-5-carbonyl chloride (CID 15839553) is pyrimidine-5-carbonyl chloride.
What is the SMILES notation for pyrimidine-5-carbonyl chloride?
The canonical SMILES for pyrimidine-5-carbonyl chloride is O=C(Cl)c1cncnc1.
What is the InChIKey of pyrimidine-5-carbonyl chloride?
The InChIKey is NFKXXURQUMEXDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3ClN2O/c6-5(9)4-1-7-3-8-2-4/h1-3H.
What are the key properties of pyrimidine-5-carbonyl chloride?
pyrimidine-5-carbonyl chloride has a molecular weight of 142.54 g/mol, XLogP of 0.86, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyrimidine-5-carbonyl chloride is sourced from PubChem (CID 15839553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).