3-(2,3,6-trichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid

C10H6Cl3NO3 — CID 11687949

IUPAC3-(2,3,6-trichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
SMILESO=C(O)C1CC(c2c(Cl)ccc(Cl)c2Cl)=NO1
InChIInChI=1S/C10H6Cl3NO3/c11-4-1-2-5(12)9(13)8(4)6-3-7(10(15)16)17-14-6/h1-2,7H,3H2,(H,15,16)
InChIKeySIJYUZYNMHARKA-UHFFFAOYSA-N
MW294.52 g/mol
LogP3.22
Rot. Bonds2

About 3-(2,3,6-trichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid

3-(2,3,6-trichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid (PubChem CID 11687949) has the molecular formula C10H6Cl3NO3 and a molecular weight of 294.52 g/mol. Its IUPAC name is 3-(2,3,6-trichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(2,3,6-trichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
PubChem CID11687949
Molecular FormulaC10H6Cl3NO3
Molecular Weight294.52 g/mol
Exact Mass292.94
IUPAC Name3-(2,3,6-trichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
SMILESO=C(O)C1CC(c2c(Cl)ccc(Cl)c2Cl)=NO1
InChIInChI=1S/C10H6Cl3NO3/c11-4-1-2-5(12)9(13)8(4)6-3-7(10(15)16)17-14-6/h1-2,7H,3H2,(H,15,16)
InChIKeySIJYUZYNMHARKA-UHFFFAOYSA-N
XLogP3.22
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.52
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3,6-trichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-(2,3,6-trichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid (CID 11687949) is 3-(2,3,6-trichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-(2,3,6-trichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-(2,3,6-trichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid is O=C(O)C1CC(c2c(Cl)ccc(Cl)c2Cl)=NO1.
What is the InChIKey of 3-(2,3,6-trichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid?
The InChIKey is SIJYUZYNMHARKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6Cl3NO3/c11-4-1-2-5(12)9(13)8(4)6-3-7(10(15)16)17-14-6/h1-2,7H,3H2,(H,15,16).
What are the key properties of 3-(2,3,6-trichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid?
3-(2,3,6-trichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid has a molecular weight of 294.52 g/mol, XLogP of 3.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,6-trichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 11687949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).