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

C9H13NO3 — CID 166662478

IUPAC3-methyl-4,5,6,7-tetrahydro-3aH-1,2-benzoxazole-7a-carboxylic acid
SMILESCC1=NOC2(C(=O)O)CCCCC12
InChIInChI=1S/C9H13NO3/c1-6-7-4-2-3-5-9(7,8(11)12)13-10-6/h7H,2-5H2,1H3,(H,11,12)
InChIKeyYYMOYIHDJXJDQH-UHFFFAOYSA-N
MW183.21 g/mol
LogP1.41
Rot. Bonds1

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

3-methyl-4,5,6,7-tetrahydro-3aH-1,2-benzoxazole-7a-carboxylic acid (PubChem CID 166662478) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is 3-methyl-4,5,6,7-tetrahydro-3aH-1,2-benzoxazole-7a-carboxylic acid.

Molecular Properties

Compound Name3-methyl-4,5,6,7-tetrahydro-3aH-1,2-benzoxazole-7a-carboxylic acid
PubChem CID166662478
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name3-methyl-4,5,6,7-tetrahydro-3aH-1,2-benzoxazole-7a-carboxylic acid
SMILESCC1=NOC2(C(=O)O)CCCCC12
InChIInChI=1S/C9H13NO3/c1-6-7-4-2-3-5-9(7,8(11)12)13-10-6/h7H,2-5H2,1H3,(H,11,12)
InChIKeyYYMOYIHDJXJDQH-UHFFFAOYSA-N
XLogP1.41
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4,5,6,7-tetrahydro-3aH-1,2-benzoxazole-7a-carboxylic acid?
The IUPAC name of 3-methyl-4,5,6,7-tetrahydro-3aH-1,2-benzoxazole-7a-carboxylic acid (CID 166662478) is 3-methyl-4,5,6,7-tetrahydro-3aH-1,2-benzoxazole-7a-carboxylic acid.
What is the SMILES notation for 3-methyl-4,5,6,7-tetrahydro-3aH-1,2-benzoxazole-7a-carboxylic acid?
The canonical SMILES for 3-methyl-4,5,6,7-tetrahydro-3aH-1,2-benzoxazole-7a-carboxylic acid is CC1=NOC2(C(=O)O)CCCCC12.
What is the InChIKey of 3-methyl-4,5,6,7-tetrahydro-3aH-1,2-benzoxazole-7a-carboxylic acid?
The InChIKey is YYMOYIHDJXJDQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3/c1-6-7-4-2-3-5-9(7,8(11)12)13-10-6/h7H,2-5H2,1H3,(H,11,12).
What are the key properties of 3-methyl-4,5,6,7-tetrahydro-3aH-1,2-benzoxazole-7a-carboxylic acid?
3-methyl-4,5,6,7-tetrahydro-3aH-1,2-benzoxazole-7a-carboxylic acid has a molecular weight of 183.21 g/mol, XLogP of 1.41, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4,5,6,7-tetrahydro-3aH-1,2-benzoxazole-7a-carboxylic acid is sourced from PubChem (CID 166662478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).