3-(3-methylphenyl)-1,2-oxazole-4-carbonyl chloride

C11H8ClNO2 — CID 174815363

IUPAC3-(3-methylphenyl)-1,2-oxazole-4-carbonyl chloride
SMILESCc1cccc(-c2nocc2C(=O)Cl)c1
InChIInChI=1S/C11H8ClNO2/c1-7-3-2-4-8(5-7)10-9(11(12)14)6-15-13-10/h2-6H,1H3
InChIKeySLTKYPPCGMCZQV-UHFFFAOYSA-N
MW221.64 g/mol
LogP3.03
Rot. Bonds2

About 3-(3-methylphenyl)-1,2-oxazole-4-carbonyl chloride

3-(3-methylphenyl)-1,2-oxazole-4-carbonyl chloride (PubChem CID 174815363) has the molecular formula C11H8ClNO2 and a molecular weight of 221.64 g/mol. Its IUPAC name is 3-(3-methylphenyl)-1,2-oxazole-4-carbonyl chloride.

Molecular Properties

Compound Name3-(3-methylphenyl)-1,2-oxazole-4-carbonyl chloride
PubChem CID174815363
Molecular FormulaC11H8ClNO2
Molecular Weight221.64 g/mol
Exact Mass221.02
IUPAC Name3-(3-methylphenyl)-1,2-oxazole-4-carbonyl chloride
SMILESCc1cccc(-c2nocc2C(=O)Cl)c1
InChIInChI=1S/C11H8ClNO2/c1-7-3-2-4-8(5-7)10-9(11(12)14)6-15-13-10/h2-6H,1H3
InChIKeySLTKYPPCGMCZQV-UHFFFAOYSA-N
XLogP3.03
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.64
LogP ≤ 53.03
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 3-(3-methylphenyl)-1,2-oxazole-4-carbonyl chloride?
The IUPAC name of 3-(3-methylphenyl)-1,2-oxazole-4-carbonyl chloride (CID 174815363) is 3-(3-methylphenyl)-1,2-oxazole-4-carbonyl chloride.
What is the SMILES notation for 3-(3-methylphenyl)-1,2-oxazole-4-carbonyl chloride?
The canonical SMILES for 3-(3-methylphenyl)-1,2-oxazole-4-carbonyl chloride is Cc1cccc(-c2nocc2C(=O)Cl)c1.
What is the InChIKey of 3-(3-methylphenyl)-1,2-oxazole-4-carbonyl chloride?
The InChIKey is SLTKYPPCGMCZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClNO2/c1-7-3-2-4-8(5-7)10-9(11(12)14)6-15-13-10/h2-6H,1H3.
What are the key properties of 3-(3-methylphenyl)-1,2-oxazole-4-carbonyl chloride?
3-(3-methylphenyl)-1,2-oxazole-4-carbonyl chloride has a molecular weight of 221.64 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylphenyl)-1,2-oxazole-4-carbonyl chloride is sourced from PubChem (CID 174815363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).