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

C8H9NO3 — CID 820561

IUPAC4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid
SMILESO=C(O)c1noc2c1CCCC2
InChIInChI=1S/C8H9NO3/c10-8(11)7-5-3-1-2-4-6(5)12-9-7/h1-4H2,(H,10,11)
InChIKeyJKHQSWWAHWCDFB-UHFFFAOYSA-N
MW167.16 g/mol
LogP1.25
Rot. Bonds1

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

4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid (PubChem CID 820561) has the molecular formula C8H9NO3 and a molecular weight of 167.16 g/mol. Its IUPAC name is 4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid.

Molecular Properties

Compound Name4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid
PubChem CID820561
Molecular FormulaC8H9NO3
Molecular Weight167.16 g/mol
Exact Mass167.06
IUPAC Name4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid
SMILESO=C(O)c1noc2c1CCCC2
InChIInChI=1S/C8H9NO3/c10-8(11)7-5-3-1-2-4-6(5)12-9-7/h1-4H2,(H,10,11)
InChIKeyJKHQSWWAHWCDFB-UHFFFAOYSA-N
XLogP1.25
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.16
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid?
The IUPAC name of 4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid (CID 820561) is 4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid.
What is the SMILES notation for 4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid?
The canonical SMILES for 4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid is O=C(O)c1noc2c1CCCC2.
What is the InChIKey of 4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid?
The InChIKey is JKHQSWWAHWCDFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO3/c10-8(11)7-5-3-1-2-4-6(5)12-9-7/h1-4H2,(H,10,11).
What are the key properties of 4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid?
4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid has a molecular weight of 167.16 g/mol, XLogP of 1.25, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid is sourced from PubChem (CID 820561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).