4,5-Dihydro-3-(2,3,6-trichlorophenyl)isoxazole-5-carboxylic acid

C10H6Cl3NO3 — CID 11687949

IUPAC3-(2,3,6-trichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
SMILESC1C(ON=C1C2=C(C=CC(=C2Cl)Cl)Cl)C(=O)O
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
MW294.50 g/mol
LogP3.30
Rot. Bonds2

About 4,5-Dihydro-3-(2,3,6-trichlorophenyl)isoxazole-5-carboxylic acid

4,5-Dihydro-3-(2,3,6-trichlorophenyl)isoxazole-5-carboxylic acid (PubChem CID 11687949) has the molecular formula C10H6Cl3NO3 and a molecular weight of 294.50 g/mol. Its IUPAC name is 3-(2,3,6-trichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name4,5-Dihydro-3-(2,3,6-trichlorophenyl)isoxazole-5-carboxylic acid
PubChem CID11687949
Molecular FormulaC10H6Cl3NO3
Molecular Weight294.50 g/mol
Exact Mass292.94
IUPAC Name3-(2,3,6-trichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
SMILESC1C(ON=C1C2=C(C=CC(=C2Cl)Cl)Cl)C(=O)O
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
XLogP3.30
TPSA58.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity350

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.50
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4,5-Dihydro-3-(2,3,6-trichlorophenyl)isoxazole-5-carboxylic acid?
The IUPAC name of 4,5-Dihydro-3-(2,3,6-trichlorophenyl)isoxazole-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 4,5-Dihydro-3-(2,3,6-trichlorophenyl)isoxazole-5-carboxylic acid?
The canonical SMILES for 4,5-Dihydro-3-(2,3,6-trichlorophenyl)isoxazole-5-carboxylic acid is C1C(ON=C1C2=C(C=CC(=C2Cl)Cl)Cl)C(=O)O.
What is the InChIKey of 4,5-Dihydro-3-(2,3,6-trichlorophenyl)isoxazole-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 4,5-Dihydro-3-(2,3,6-trichlorophenyl)isoxazole-5-carboxylic acid?
4,5-Dihydro-3-(2,3,6-trichlorophenyl)isoxazole-5-carboxylic acid has a molecular weight of 294.50 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-Dihydro-3-(2,3,6-trichlorophenyl)isoxazole-5-carboxylic acid is sourced from PubChem (CID 11687949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).