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

C12H12ClNO3 — CID 21317346

IUPACanisole;5-methyl-1,2-oxazole-4-carbonyl chloride
SMILESCOc1ccccc1.Cc1oncc1C(=O)Cl
InChIInChI=1S/C7H8O.C5H4ClNO2/c1-8-7-5-3-2-4-6-7;1-3-4(5(6)8)2-7-9-3/h2-6H,1H3;2H,1H3
InChIKeyKLPSXYFZXCJALF-UHFFFAOYSA-N
MW253.69 g/mol
LogP3.06
Rot. Bonds2

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

anisole;5-methyl-1,2-oxazole-4-carbonyl chloride (PubChem CID 21317346) has the molecular formula C12H12ClNO3 and a molecular weight of 253.69 g/mol. Its IUPAC name is anisole;5-methyl-1,2-oxazole-4-carbonyl chloride.

Molecular Properties

Compound Nameanisole;5-methyl-1,2-oxazole-4-carbonyl chloride
PubChem CID21317346
Molecular FormulaC12H12ClNO3
Molecular Weight253.69 g/mol
Exact Mass253.05
IUPAC Nameanisole;5-methyl-1,2-oxazole-4-carbonyl chloride
SMILESCOc1ccccc1.Cc1oncc1C(=O)Cl
InChIInChI=1S/C7H8O.C5H4ClNO2/c1-8-7-5-3-2-4-6-7;1-3-4(5(6)8)2-7-9-3/h2-6H,1H3;2H,1H3
InChIKeyKLPSXYFZXCJALF-UHFFFAOYSA-N
XLogP3.06
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.69
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 anisole;5-methyl-1,2-oxazole-4-carbonyl chloride?
The IUPAC name of anisole;5-methyl-1,2-oxazole-4-carbonyl chloride (CID 21317346) is anisole;5-methyl-1,2-oxazole-4-carbonyl chloride.
What is the SMILES notation for anisole;5-methyl-1,2-oxazole-4-carbonyl chloride?
The canonical SMILES for anisole;5-methyl-1,2-oxazole-4-carbonyl chloride is COc1ccccc1.Cc1oncc1C(=O)Cl.
What is the InChIKey of anisole;5-methyl-1,2-oxazole-4-carbonyl chloride?
The InChIKey is KLPSXYFZXCJALF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O.C5H4ClNO2/c1-8-7-5-3-2-4-6-7;1-3-4(5(6)8)2-7-9-3/h2-6H,1H3;2H,1H3.
What are the key properties of anisole;5-methyl-1,2-oxazole-4-carbonyl chloride?
anisole;5-methyl-1,2-oxazole-4-carbonyl chloride has a molecular weight of 253.69 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for anisole;5-methyl-1,2-oxazole-4-carbonyl chloride is sourced from PubChem (CID 21317346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).