3-propan-2-yl-1,2-benzoxazole-6-carboxylic acid

C11H11NO3 — CID 105457090

IUPAC3-propan-2-yl-1,2-benzoxazole-6-carboxylic acid
SMILESCC(C)c1noc2cc(C(=O)O)ccc12
InChIInChI=1S/C11H11NO3/c1-6(2)10-8-4-3-7(11(13)14)5-9(8)15-12-10/h3-6H,1-2H3,(H,13,14)
InChIKeyUHMHWOGSDSNIHJ-UHFFFAOYSA-N
MW205.21 g/mol
LogP2.65
Rot. Bonds2

About 3-propan-2-yl-1,2-benzoxazole-6-carboxylic acid

3-propan-2-yl-1,2-benzoxazole-6-carboxylic acid (PubChem CID 105457090) has the molecular formula C11H11NO3 and a molecular weight of 205.21 g/mol. Its IUPAC name is 3-propan-2-yl-1,2-benzoxazole-6-carboxylic acid.

Molecular Properties

Compound Name3-propan-2-yl-1,2-benzoxazole-6-carboxylic acid
PubChem CID105457090
Molecular FormulaC11H11NO3
Molecular Weight205.21 g/mol
Exact Mass205.07
IUPAC Name3-propan-2-yl-1,2-benzoxazole-6-carboxylic acid
SMILESCC(C)c1noc2cc(C(=O)O)ccc12
InChIInChI=1S/C11H11NO3/c1-6(2)10-8-4-3-7(11(13)14)5-9(8)15-12-10/h3-6H,1-2H3,(H,13,14)
InChIKeyUHMHWOGSDSNIHJ-UHFFFAOYSA-N
XLogP2.65
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-1,2-benzoxazole-6-carboxylic acid?
The IUPAC name of 3-propan-2-yl-1,2-benzoxazole-6-carboxylic acid (CID 105457090) is 3-propan-2-yl-1,2-benzoxazole-6-carboxylic acid.
What is the SMILES notation for 3-propan-2-yl-1,2-benzoxazole-6-carboxylic acid?
The canonical SMILES for 3-propan-2-yl-1,2-benzoxazole-6-carboxylic acid is CC(C)c1noc2cc(C(=O)O)ccc12.
What is the InChIKey of 3-propan-2-yl-1,2-benzoxazole-6-carboxylic acid?
The InChIKey is UHMHWOGSDSNIHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3/c1-6(2)10-8-4-3-7(11(13)14)5-9(8)15-12-10/h3-6H,1-2H3,(H,13,14).
What are the key properties of 3-propan-2-yl-1,2-benzoxazole-6-carboxylic acid?
3-propan-2-yl-1,2-benzoxazole-6-carboxylic acid has a molecular weight of 205.21 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-1,2-benzoxazole-6-carboxylic acid is sourced from PubChem (CID 105457090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).