3-(7-methyl-2,1-benzoxazol-3-yl)propanoic acid

C11H11NO3 — CID 105457150

IUPAC3-(7-methyl-2,1-benzoxazol-3-yl)propanoic acid
SMILESCc1cccc2c(CCC(=O)O)onc12
InChIInChI=1S/C11H11NO3/c1-7-3-2-4-8-9(5-6-10(13)14)15-12-11(7)8/h2-4H,5-6H2,1H3,(H,13,14)
InChIKeyJXOCSKBQUCWJHB-UHFFFAOYSA-N
MW205.21 g/mol
LogP2.15
Rot. Bonds3

About 3-(7-methyl-2,1-benzoxazol-3-yl)propanoic acid

3-(7-methyl-2,1-benzoxazol-3-yl)propanoic acid (PubChem CID 105457150) has the molecular formula C11H11NO3 and a molecular weight of 205.21 g/mol. Its IUPAC name is 3-(7-methyl-2,1-benzoxazol-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(7-methyl-2,1-benzoxazol-3-yl)propanoic acid
PubChem CID105457150
Molecular FormulaC11H11NO3
Molecular Weight205.21 g/mol
Exact Mass205.07
IUPAC Name3-(7-methyl-2,1-benzoxazol-3-yl)propanoic acid
SMILESCc1cccc2c(CCC(=O)O)onc12
InChIInChI=1S/C11H11NO3/c1-7-3-2-4-8-9(5-6-10(13)14)15-12-11(7)8/h2-4H,5-6H2,1H3,(H,13,14)
InChIKeyJXOCSKBQUCWJHB-UHFFFAOYSA-N
XLogP2.15
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(7-methyl-2,1-benzoxazol-3-yl)propanoic acid?
The IUPAC name of 3-(7-methyl-2,1-benzoxazol-3-yl)propanoic acid (CID 105457150) is 3-(7-methyl-2,1-benzoxazol-3-yl)propanoic acid.
What is the SMILES notation for 3-(7-methyl-2,1-benzoxazol-3-yl)propanoic acid?
The canonical SMILES for 3-(7-methyl-2,1-benzoxazol-3-yl)propanoic acid is Cc1cccc2c(CCC(=O)O)onc12.
What is the InChIKey of 3-(7-methyl-2,1-benzoxazol-3-yl)propanoic acid?
The InChIKey is JXOCSKBQUCWJHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3/c1-7-3-2-4-8-9(5-6-10(13)14)15-12-11(7)8/h2-4H,5-6H2,1H3,(H,13,14).
What are the key properties of 3-(7-methyl-2,1-benzoxazol-3-yl)propanoic acid?
3-(7-methyl-2,1-benzoxazol-3-yl)propanoic acid has a molecular weight of 205.21 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-methyl-2,1-benzoxazol-3-yl)propanoic acid is sourced from PubChem (CID 105457150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).