acetylene;5-methyl-1,2-oxazole-4-carbonyl chloride

C7H6ClNO2 — CID 145356501

IUPACacetylene;5-methyl-1,2-oxazole-4-carbonyl chloride
SMILESC#C.Cc1oncc1C(=O)Cl
InChIInChI=1S/C5H4ClNO2.C2H2/c1-3-4(5(6)8)2-7-9-3;1-2/h2H,1H3;1-2H
InChIKeyANKWKTXHBIATPJ-UHFFFAOYSA-N
MW171.58 g/mol
LogP1.61
Rot. Bonds1

About acetylene;5-methyl-1,2-oxazole-4-carbonyl chloride

acetylene;5-methyl-1,2-oxazole-4-carbonyl chloride (PubChem CID 145356501) has the molecular formula C7H6ClNO2 and a molecular weight of 171.58 g/mol. Its IUPAC name is acetylene;5-methyl-1,2-oxazole-4-carbonyl chloride.

Molecular Properties

Compound Nameacetylene;5-methyl-1,2-oxazole-4-carbonyl chloride
PubChem CID145356501
Molecular FormulaC7H6ClNO2
Molecular Weight171.58 g/mol
Exact Mass171.01
IUPAC Nameacetylene;5-methyl-1,2-oxazole-4-carbonyl chloride
SMILESC#C.Cc1oncc1C(=O)Cl
InChIInChI=1S/C5H4ClNO2.C2H2/c1-3-4(5(6)8)2-7-9-3;1-2/h2H,1H3;1-2H
InChIKeyANKWKTXHBIATPJ-UHFFFAOYSA-N
XLogP1.61
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.58
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetylene;5-methyl-1,2-oxazole-4-carbonyl chloride?
The IUPAC name of acetylene;5-methyl-1,2-oxazole-4-carbonyl chloride (CID 145356501) is acetylene;5-methyl-1,2-oxazole-4-carbonyl chloride.
What is the SMILES notation for acetylene;5-methyl-1,2-oxazole-4-carbonyl chloride?
The canonical SMILES for acetylene;5-methyl-1,2-oxazole-4-carbonyl chloride is C#C.Cc1oncc1C(=O)Cl.
What is the InChIKey of acetylene;5-methyl-1,2-oxazole-4-carbonyl chloride?
The InChIKey is ANKWKTXHBIATPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4ClNO2.C2H2/c1-3-4(5(6)8)2-7-9-3;1-2/h2H,1H3;1-2H.
What are the key properties of acetylene;5-methyl-1,2-oxazole-4-carbonyl chloride?
acetylene;5-methyl-1,2-oxazole-4-carbonyl chloride has a molecular weight of 171.58 g/mol, XLogP of 1.61, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;5-methyl-1,2-oxazole-4-carbonyl chloride is sourced from PubChem (CID 145356501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).