acetyl chloride;3H-1,3-oxazol-2-one

C5H6ClNO3 — CID 88524291

IUPACacetyl chloride;3H-1,3-oxazol-2-one
SMILESCC(=O)Cl.O=c1[nH]cco1
InChIInChI=1S/C3H3NO2.C2H3ClO/c5-3-4-1-2-6-3;1-2(3)4/h1-2H,(H,4,5);1H3
InChIKeyGQWCNAGKCQZPCT-UHFFFAOYSA-N
MW163.56 g/mol
LogP0.74
Rot. Bonds

About acetyl chloride;3H-1,3-oxazol-2-one

acetyl chloride;3H-1,3-oxazol-2-one (PubChem CID 88524291) has the molecular formula C5H6ClNO3 and a molecular weight of 163.56 g/mol. Its IUPAC name is acetyl chloride;3H-1,3-oxazol-2-one.

Molecular Properties

Compound Nameacetyl chloride;3H-1,3-oxazol-2-one
PubChem CID88524291
Molecular FormulaC5H6ClNO3
Molecular Weight163.56 g/mol
Exact Mass163.00
IUPAC Nameacetyl chloride;3H-1,3-oxazol-2-one
SMILESCC(=O)Cl.O=c1[nH]cco1
InChIInChI=1S/C3H3NO2.C2H3ClO/c5-3-4-1-2-6-3;1-2(3)4/h1-2H,(H,4,5);1H3
InChIKeyGQWCNAGKCQZPCT-UHFFFAOYSA-N
XLogP0.74
TPSA63.07 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.56
LogP ≤ 50.74
H-Bond Donors ≤ 51
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 acetyl chloride;3H-1,3-oxazol-2-one?
The IUPAC name of acetyl chloride;3H-1,3-oxazol-2-one (CID 88524291) is acetyl chloride;3H-1,3-oxazol-2-one.
What is the SMILES notation for acetyl chloride;3H-1,3-oxazol-2-one?
The canonical SMILES for acetyl chloride;3H-1,3-oxazol-2-one is CC(=O)Cl.O=c1[nH]cco1.
What is the InChIKey of acetyl chloride;3H-1,3-oxazol-2-one?
The InChIKey is GQWCNAGKCQZPCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3NO2.C2H3ClO/c5-3-4-1-2-6-3;1-2(3)4/h1-2H,(H,4,5);1H3.
What are the key properties of acetyl chloride;3H-1,3-oxazol-2-one?
acetyl chloride;3H-1,3-oxazol-2-one has a molecular weight of 163.56 g/mol, XLogP of 0.74, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl chloride;3H-1,3-oxazol-2-one is sourced from PubChem (CID 88524291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).