2-(3-methyl-2,1-benzoxazol-4-yl)propanoic acid

C11H11NO3 — CID 105457076

IUPAC2-(3-methyl-2,1-benzoxazol-4-yl)propanoic acid
SMILESCc1onc2cccc(C(C)C(=O)O)c12
InChIInChI=1S/C11H11NO3/c1-6(11(13)14)8-4-3-5-9-10(8)7(2)15-12-9/h3-6H,1-2H3,(H,13,14)
InChIKeyNSCFWTANJNNAHW-UHFFFAOYSA-N
MW205.21 g/mol
LogP2.32
Rot. Bonds2

About 2-(3-methyl-2,1-benzoxazol-4-yl)propanoic acid

2-(3-methyl-2,1-benzoxazol-4-yl)propanoic acid (PubChem CID 105457076) has the molecular formula C11H11NO3 and a molecular weight of 205.21 g/mol. Its IUPAC name is 2-(3-methyl-2,1-benzoxazol-4-yl)propanoic acid.

Molecular Properties

Compound Name2-(3-methyl-2,1-benzoxazol-4-yl)propanoic acid
PubChem CID105457076
Molecular FormulaC11H11NO3
Molecular Weight205.21 g/mol
Exact Mass205.07
IUPAC Name2-(3-methyl-2,1-benzoxazol-4-yl)propanoic acid
SMILESCc1onc2cccc(C(C)C(=O)O)c12
InChIInChI=1S/C11H11NO3/c1-6(11(13)14)8-4-3-5-9-10(8)7(2)15-12-9/h3-6H,1-2H3,(H,13,14)
InChIKeyNSCFWTANJNNAHW-UHFFFAOYSA-N
XLogP2.32
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 ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-3-methyl-2,1-benzoxazole
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2-pyrazolo[1,5-a]pyridin-4-ylpropanoic acid
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2-(2-propan-2-ylphenyl)propanoic acid
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2-(3-propan-2-ylbenzimidazol-4-yl)propanoic acid
CID 83895169
2-[3-(4-hydroxyphenyl)-2-methylphenyl]propanoic acid
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2-(2-ethylindazol-4-yl)propanoic acid
CID 84724287
2-quinolin-4-ylpropanoic acid
CID 127018626
2-[3-[(Z)-but-2-en-2-yl]-2-methylphenyl]propanoic acid
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2-[3-(difluoromethyl)-2-fluorophenyl]propanoic acid
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Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-2,1-benzoxazol-4-yl)propanoic acid?
The IUPAC name of 2-(3-methyl-2,1-benzoxazol-4-yl)propanoic acid (CID 105457076) is 2-(3-methyl-2,1-benzoxazol-4-yl)propanoic acid.
What is the SMILES notation for 2-(3-methyl-2,1-benzoxazol-4-yl)propanoic acid?
The canonical SMILES for 2-(3-methyl-2,1-benzoxazol-4-yl)propanoic acid is Cc1onc2cccc(C(C)C(=O)O)c12.
What is the InChIKey of 2-(3-methyl-2,1-benzoxazol-4-yl)propanoic acid?
The InChIKey is NSCFWTANJNNAHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3/c1-6(11(13)14)8-4-3-5-9-10(8)7(2)15-12-9/h3-6H,1-2H3,(H,13,14).
What are the key properties of 2-(3-methyl-2,1-benzoxazol-4-yl)propanoic acid?
2-(3-methyl-2,1-benzoxazol-4-yl)propanoic acid has a molecular weight of 205.21 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-2,1-benzoxazol-4-yl)propanoic acid is sourced from PubChem (CID 105457076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).