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

C13H12N2O3 — CID 82294059

IUPAC2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole-5-carboxylic acid
SMILESO=C(O)C1CCc2oc(-c3ccccn3)nc2C1
InChIInChI=1S/C13H12N2O3/c16-13(17)8-4-5-11-10(7-8)15-12(18-11)9-3-1-2-6-14-9/h1-3,6,8H,4-5,7H2,(H,16,17)
InChIKeyIXVGZLXSARCWPG-UHFFFAOYSA-N
MW244.25 g/mol
LogP1.93
Rot. Bonds2

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

2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole-5-carboxylic acid (PubChem CID 82294059) has the molecular formula C13H12N2O3 and a molecular weight of 244.25 g/mol. Its IUPAC name is 2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole-5-carboxylic acid.

Molecular Properties

Compound Name2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole-5-carboxylic acid
PubChem CID82294059
Molecular FormulaC13H12N2O3
Molecular Weight244.25 g/mol
Exact Mass244.08
IUPAC Name2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole-5-carboxylic acid
SMILESO=C(O)C1CCc2oc(-c3ccccn3)nc2C1
InChIInChI=1S/C13H12N2O3/c16-13(17)8-4-5-11-10(7-8)15-12(18-11)9-3-1-2-6-14-9/h1-3,6,8H,4-5,7H2,(H,16,17)
InChIKeyIXVGZLXSARCWPG-UHFFFAOYSA-N
XLogP1.93
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole-5-carboxylic acid?
The IUPAC name of 2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole-5-carboxylic acid (CID 82294059) is 2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole-5-carboxylic acid.
What is the SMILES notation for 2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole-5-carboxylic acid?
The canonical SMILES for 2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole-5-carboxylic acid is O=C(O)C1CCc2oc(-c3ccccn3)nc2C1.
What is the InChIKey of 2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole-5-carboxylic acid?
The InChIKey is IXVGZLXSARCWPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3/c16-13(17)8-4-5-11-10(7-8)15-12(18-11)9-3-1-2-6-14-9/h1-3,6,8H,4-5,7H2,(H,16,17).
What are the key properties of 2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole-5-carboxylic acid?
2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole-5-carboxylic acid has a molecular weight of 244.25 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole-5-carboxylic acid is sourced from PubChem (CID 82294059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).