2-(2,6-dichlorophenyl)-1,3-benzoxazole-6-carboxylic acid

C14H7Cl2NO3 — CID 5327160

IUPAC2-(2,6-dichlorophenyl)-1,3-benzoxazole-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3c(Cl)cccc3Cl)oc2c1
InChIInChI=1S/C14H7Cl2NO3/c15-8-2-1-3-9(16)12(8)13-17-10-5-4-7(14(18)19)6-11(10)20-13/h1-6H,(H,18,19)
InChIKeyXVNRKPCHMYOPPL-UHFFFAOYSA-N
MW308.12 g/mol
LogP4.50
Rot. Bonds2

About 2-(2,6-dichlorophenyl)-1,3-benzoxazole-6-carboxylic acid

2-(2,6-dichlorophenyl)-1,3-benzoxazole-6-carboxylic acid (PubChem CID 5327160) has the molecular formula C14H7Cl2NO3 and a molecular weight of 308.12 g/mol. Its IUPAC name is 2-(2,6-dichlorophenyl)-1,3-benzoxazole-6-carboxylic acid.

Molecular Properties

Compound Name2-(2,6-dichlorophenyl)-1,3-benzoxazole-6-carboxylic acid
PubChem CID5327160
Molecular FormulaC14H7Cl2NO3
Molecular Weight308.12 g/mol
Exact Mass306.98
IUPAC Name2-(2,6-dichlorophenyl)-1,3-benzoxazole-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3c(Cl)cccc3Cl)oc2c1
InChIInChI=1S/C14H7Cl2NO3/c15-8-2-1-3-9(16)12(8)13-17-10-5-4-7(14(18)19)6-11(10)20-13/h1-6H,(H,18,19)
InChIKeyXVNRKPCHMYOPPL-UHFFFAOYSA-N
XLogP4.50
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.12
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dichlorophenyl)-1,3-benzoxazole-6-carboxylic acid?
The IUPAC name of 2-(2,6-dichlorophenyl)-1,3-benzoxazole-6-carboxylic acid (CID 5327160) is 2-(2,6-dichlorophenyl)-1,3-benzoxazole-6-carboxylic acid.
What is the SMILES notation for 2-(2,6-dichlorophenyl)-1,3-benzoxazole-6-carboxylic acid?
The canonical SMILES for 2-(2,6-dichlorophenyl)-1,3-benzoxazole-6-carboxylic acid is O=C(O)c1ccc2nc(-c3c(Cl)cccc3Cl)oc2c1.
What is the InChIKey of 2-(2,6-dichlorophenyl)-1,3-benzoxazole-6-carboxylic acid?
The InChIKey is XVNRKPCHMYOPPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7Cl2NO3/c15-8-2-1-3-9(16)12(8)13-17-10-5-4-7(14(18)19)6-11(10)20-13/h1-6H,(H,18,19).
What are the key properties of 2-(2,6-dichlorophenyl)-1,3-benzoxazole-6-carboxylic acid?
2-(2,6-dichlorophenyl)-1,3-benzoxazole-6-carboxylic acid has a molecular weight of 308.12 g/mol, XLogP of 4.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dichlorophenyl)-1,3-benzoxazole-6-carboxylic acid is sourced from PubChem (CID 5327160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).