5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid

C9H11NO3 — CID 3160254

IUPAC5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid
SMILESCC1CCc2onc(C(=O)O)c2C1
InChIInChI=1S/C9H11NO3/c1-5-2-3-7-6(4-5)8(9(11)12)10-13-7/h5H,2-4H2,1H3,(H,11,12)
InChIKeyJEQXRRWEGDTRIC-UHFFFAOYSA-N
MW181.19 g/mol
LogP1.50
Rot. Bonds1

About 5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid

5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid (PubChem CID 3160254) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is 5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid
PubChem CID3160254
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Name5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid
SMILESCC1CCc2onc(C(=O)O)c2C1
InChIInChI=1S/C9H11NO3/c1-5-2-3-7-6(4-5)8(9(11)12)10-13-7/h5H,2-4H2,1H3,(H,11,12)
InChIKeyJEQXRRWEGDTRIC-UHFFFAOYSA-N
XLogP1.50
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid?
The IUPAC name of 5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid (CID 3160254) is 5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid.
What is the SMILES notation for 5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid?
The canonical SMILES for 5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid is CC1CCc2onc(C(=O)O)c2C1.
What is the InChIKey of 5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid?
The InChIKey is JEQXRRWEGDTRIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3/c1-5-2-3-7-6(4-5)8(9(11)12)10-13-7/h5H,2-4H2,1H3,(H,11,12).
What are the key properties of 5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid?
5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid has a molecular weight of 181.19 g/mol, XLogP of 1.50, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid is sourced from PubChem (CID 3160254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).