3-(5,7-dichloro-1,3-benzoxazol-2-yl)-2,2-dimethylcyclopropane-1-carboxylic acid

C13H11Cl2NO3 — CID 107675946

IUPAC3-(5,7-dichloro-1,3-benzoxazol-2-yl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)C(C(=O)O)C1c1nc2cc(Cl)cc(Cl)c2o1
InChIInChI=1S/C13H11Cl2NO3/c1-13(2)8(9(13)12(17)18)11-16-7-4-5(14)3-6(15)10(7)19-11/h3-4,8-9H,1-2H3,(H,17,18)
InChIKeyZHJMTQPUHYNYFL-UHFFFAOYSA-N
MW300.14 g/mol
LogP3.96
Rot. Bonds2

About 3-(5,7-dichloro-1,3-benzoxazol-2-yl)-2,2-dimethylcyclopropane-1-carboxylic acid

3-(5,7-dichloro-1,3-benzoxazol-2-yl)-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 107675946) has the molecular formula C13H11Cl2NO3 and a molecular weight of 300.14 g/mol. Its IUPAC name is 3-(5,7-dichloro-1,3-benzoxazol-2-yl)-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name3-(5,7-dichloro-1,3-benzoxazol-2-yl)-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID107675946
Molecular FormulaC13H11Cl2NO3
Molecular Weight300.14 g/mol
Exact Mass299.01
IUPAC Name3-(5,7-dichloro-1,3-benzoxazol-2-yl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)C(C(=O)O)C1c1nc2cc(Cl)cc(Cl)c2o1
InChIInChI=1S/C13H11Cl2NO3/c1-13(2)8(9(13)12(17)18)11-16-7-4-5(14)3-6(15)10(7)19-11/h3-4,8-9H,1-2H3,(H,17,18)
InChIKeyZHJMTQPUHYNYFL-UHFFFAOYSA-N
XLogP3.96
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.14
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(5,7-dichloro-1,3-benzoxazol-2-yl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of 3-(5,7-dichloro-1,3-benzoxazol-2-yl)-2,2-dimethylcyclopropane-1-carboxylic acid (CID 107675946) is 3-(5,7-dichloro-1,3-benzoxazol-2-yl)-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 3-(5,7-dichloro-1,3-benzoxazol-2-yl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for 3-(5,7-dichloro-1,3-benzoxazol-2-yl)-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)C(C(=O)O)C1c1nc2cc(Cl)cc(Cl)c2o1.
What is the InChIKey of 3-(5,7-dichloro-1,3-benzoxazol-2-yl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is ZHJMTQPUHYNYFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2NO3/c1-13(2)8(9(13)12(17)18)11-16-7-4-5(14)3-6(15)10(7)19-11/h3-4,8-9H,1-2H3,(H,17,18).
What are the key properties of 3-(5,7-dichloro-1,3-benzoxazol-2-yl)-2,2-dimethylcyclopropane-1-carboxylic acid?
3-(5,7-dichloro-1,3-benzoxazol-2-yl)-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 300.14 g/mol, XLogP of 3.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,7-dichloro-1,3-benzoxazol-2-yl)-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 107675946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).