(2,4,6-trichlorophenyl) 3-methyl-1,2-oxazole-5-carboxylate

C11H6Cl3NO3 — CID 55386516

IUPAC(2,4,6-trichlorophenyl) 3-methyl-1,2-oxazole-5-carboxylate
SMILESCc1cc(C(=O)Oc2c(Cl)cc(Cl)cc2Cl)on1
InChIInChI=1S/C11H6Cl3NO3/c1-5-2-9(18-15-5)11(16)17-10-7(13)3-6(12)4-8(10)14/h2-4H,1H3
InChIKeyBLDKHDXFFIAXQC-UHFFFAOYSA-N
MW306.53 g/mol
LogP4.16
Rot. Bonds2

About (2,4,6-trichlorophenyl) 3-methyl-1,2-oxazole-5-carboxylate

(2,4,6-trichlorophenyl) 3-methyl-1,2-oxazole-5-carboxylate (PubChem CID 55386516) has the molecular formula C11H6Cl3NO3 and a molecular weight of 306.53 g/mol. Its IUPAC name is (2,4,6-trichlorophenyl) 3-methyl-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Name(2,4,6-trichlorophenyl) 3-methyl-1,2-oxazole-5-carboxylate
PubChem CID55386516
Molecular FormulaC11H6Cl3NO3
Molecular Weight306.53 g/mol
Exact Mass304.94
IUPAC Name(2,4,6-trichlorophenyl) 3-methyl-1,2-oxazole-5-carboxylate
SMILESCc1cc(C(=O)Oc2c(Cl)cc(Cl)cc2Cl)on1
InChIInChI=1S/C11H6Cl3NO3/c1-5-2-9(18-15-5)11(16)17-10-7(13)3-6(12)4-8(10)14/h2-4H,1H3
InChIKeyBLDKHDXFFIAXQC-UHFFFAOYSA-N
XLogP4.16
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.53
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,4,6-trichlorophenyl) 3-methyl-1,2-oxazole-5-carboxylate?
The IUPAC name of (2,4,6-trichlorophenyl) 3-methyl-1,2-oxazole-5-carboxylate (CID 55386516) is (2,4,6-trichlorophenyl) 3-methyl-1,2-oxazole-5-carboxylate.
What is the SMILES notation for (2,4,6-trichlorophenyl) 3-methyl-1,2-oxazole-5-carboxylate?
The canonical SMILES for (2,4,6-trichlorophenyl) 3-methyl-1,2-oxazole-5-carboxylate is Cc1cc(C(=O)Oc2c(Cl)cc(Cl)cc2Cl)on1.
What is the InChIKey of (2,4,6-trichlorophenyl) 3-methyl-1,2-oxazole-5-carboxylate?
The InChIKey is BLDKHDXFFIAXQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6Cl3NO3/c1-5-2-9(18-15-5)11(16)17-10-7(13)3-6(12)4-8(10)14/h2-4H,1H3.
What are the key properties of (2,4,6-trichlorophenyl) 3-methyl-1,2-oxazole-5-carboxylate?
(2,4,6-trichlorophenyl) 3-methyl-1,2-oxazole-5-carboxylate has a molecular weight of 306.53 g/mol, XLogP of 4.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trichlorophenyl) 3-methyl-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 55386516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).