2-(4-oxo-1H-pyridin-3-yl)-1,3-benzoxazole-5-carboxylic acid

C13H8N2O4 — CID 136966654

IUPAC2-(4-oxo-1H-pyridin-3-yl)-1,3-benzoxazole-5-carboxylic acid
SMILESO=C(O)c1ccc2oc(-c3c[nH]ccc3=O)nc2c1
InChIInChI=1S/C13H8N2O4/c16-10-3-4-14-6-8(10)12-15-9-5-7(13(17)18)1-2-11(9)19-12/h1-6H,(H,14,16)(H,17,18)
InChIKeyAVGDZFBHVONCJQ-UHFFFAOYSA-N
MW256.22 g/mol
LogP1.88
Rot. Bonds2

About 2-(4-oxo-1H-pyridin-3-yl)-1,3-benzoxazole-5-carboxylic acid

2-(4-oxo-1H-pyridin-3-yl)-1,3-benzoxazole-5-carboxylic acid (PubChem CID 136966654) has the molecular formula C13H8N2O4 and a molecular weight of 256.22 g/mol. Its IUPAC name is 2-(4-oxo-1H-pyridin-3-yl)-1,3-benzoxazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-oxo-1H-pyridin-3-yl)-1,3-benzoxazole-5-carboxylic acid
PubChem CID136966654
Molecular FormulaC13H8N2O4
Molecular Weight256.22 g/mol
Exact Mass256.05
IUPAC Name2-(4-oxo-1H-pyridin-3-yl)-1,3-benzoxazole-5-carboxylic acid
SMILESO=C(O)c1ccc2oc(-c3c[nH]ccc3=O)nc2c1
InChIInChI=1S/C13H8N2O4/c16-10-3-4-14-6-8(10)12-15-9-5-7(13(17)18)1-2-11(9)19-12/h1-6H,(H,14,16)(H,17,18)
InChIKeyAVGDZFBHVONCJQ-UHFFFAOYSA-N
XLogP1.88
TPSA96.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.22
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,3-benzoxazol-2-yl)-1H-pyridin-4-one
CID 140696136
2-(2-methylfuran-3-yl)-1,3-benzoxazole-5-carboxylic acid
CID 81357944
2-(4-hydroxyphenyl)-1,3-benzoxazole-5-carboxylic acid
CID 136693571
2-(2-methyl-3-pyridinyl)-1,3-benzoxazole-5-carboxylic acid
CID 11694515
2-(3,4,5-trichlorophenyl)-1,3-benzoxazole-5-carboxylic acid
CID 50849557
2-(1,1,2,2,2-pentafluoroethyl)-1,3-benzoxazole-5-carboxylic acid
CID 81357728
2-(5-chloro-2-pyridinyl)-1,3-benzoxazole-5-carboxylic acid
CID 81357525
2-(5-bromo-3-pyridinyl)-1,3-benzoxazole-5-carboxylic acid
CID 81358149
2-[4-(azetidin-1-yl)phenyl]-1,3-benzoxazole-5-carboxylic acid
CID 11536661
2-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazole-5-carboxylic acid
CID 11688381
2-(3,4-dimethoxyphenyl)-1,3-benzoxazole-5-carboxylic acid
CID 11688023
2-(1-hydroxyethyl)-1,3-benzoxazole-5-carboxylic acid
CID 81358691

Frequently Asked Questions

What is the IUPAC name of 2-(4-oxo-1H-pyridin-3-yl)-1,3-benzoxazole-5-carboxylic acid?
The IUPAC name of 2-(4-oxo-1H-pyridin-3-yl)-1,3-benzoxazole-5-carboxylic acid (CID 136966654) is 2-(4-oxo-1H-pyridin-3-yl)-1,3-benzoxazole-5-carboxylic acid.
What is the SMILES notation for 2-(4-oxo-1H-pyridin-3-yl)-1,3-benzoxazole-5-carboxylic acid?
The canonical SMILES for 2-(4-oxo-1H-pyridin-3-yl)-1,3-benzoxazole-5-carboxylic acid is O=C(O)c1ccc2oc(-c3c[nH]ccc3=O)nc2c1.
What is the InChIKey of 2-(4-oxo-1H-pyridin-3-yl)-1,3-benzoxazole-5-carboxylic acid?
The InChIKey is AVGDZFBHVONCJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N2O4/c16-10-3-4-14-6-8(10)12-15-9-5-7(13(17)18)1-2-11(9)19-12/h1-6H,(H,14,16)(H,17,18).
What are the key properties of 2-(4-oxo-1H-pyridin-3-yl)-1,3-benzoxazole-5-carboxylic acid?
2-(4-oxo-1H-pyridin-3-yl)-1,3-benzoxazole-5-carboxylic acid has a molecular weight of 256.22 g/mol, XLogP of 1.88, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-oxo-1H-pyridin-3-yl)-1,3-benzoxazole-5-carboxylic acid is sourced from PubChem (CID 136966654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).