2-(2-methylfuran-3-yl)-1,3-benzoxazole-5-carboxylic acid

C13H9NO4 — CID 81357944

IUPAC2-(2-methylfuran-3-yl)-1,3-benzoxazole-5-carboxylic acid
SMILESCc1occc1-c1nc2cc(C(=O)O)ccc2o1
InChIInChI=1S/C13H9NO4/c1-7-9(4-5-17-7)12-14-10-6-8(13(15)16)2-3-11(10)18-12/h2-6H,1H3,(H,15,16)
InChIKeyOTDRZLFAFFEBSA-UHFFFAOYSA-N
MW243.22 g/mol
LogP3.09
Rot. Bonds2

About 2-(2-methylfuran-3-yl)-1,3-benzoxazole-5-carboxylic acid

2-(2-methylfuran-3-yl)-1,3-benzoxazole-5-carboxylic acid (PubChem CID 81357944) has the molecular formula C13H9NO4 and a molecular weight of 243.22 g/mol. Its IUPAC name is 2-(2-methylfuran-3-yl)-1,3-benzoxazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(2-methylfuran-3-yl)-1,3-benzoxazole-5-carboxylic acid
PubChem CID81357944
Molecular FormulaC13H9NO4
Molecular Weight243.22 g/mol
Exact Mass243.05
IUPAC Name2-(2-methylfuran-3-yl)-1,3-benzoxazole-5-carboxylic acid
SMILESCc1occc1-c1nc2cc(C(=O)O)ccc2o1
InChIInChI=1S/C13H9NO4/c1-7-9(4-5-17-7)12-14-10-6-8(13(15)16)2-3-11(10)18-12/h2-6H,1H3,(H,15,16)
InChIKeyOTDRZLFAFFEBSA-UHFFFAOYSA-N
XLogP3.09
TPSA76.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.22
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-methyl-3-pyridinyl)-1,3-benzoxazole-5-carboxylic acid
CID 11694515
2-(4-hydroxyphenyl)-1,3-benzoxazole-5-carboxylic acid
CID 136693571
2-(4-oxo-1H-pyridin-3-yl)-1,3-benzoxazole-5-carboxylic acid
CID 136966654
4-[5-(2-methylfuran-3-yl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 61339932
2-(3,4,5-trichlorophenyl)-1,3-benzoxazole-5-carboxylic acid
CID 50849557
4-tert-butyl-2-(2-methylfuran-3-yl)-1,3-oxazole-5-carboxylic acid
CID 114372893
2-(2-methylphenyl)-1,3-benzoxazole-6-carboxylic acid
CID 81357419
2-(3,4-dimethoxyphenyl)-1,3-benzoxazole-5-carboxylic acid
CID 11688023
2-(methylamino)-1,3-benzoxazole-5-carboxylic acid
CID 83829974
2-(1-hydroxyethyl)-1,3-benzoxazole-5-carboxylic acid
CID 81358691
2-(2-methylcyclopropyl)-1,3-benzoxazole-5-carboxylic acid
CID 81357730
2-(4-tert-butylthiadiazol-5-yl)-1,3-benzoxazole-5-carboxylic acid
CID 81340501

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylfuran-3-yl)-1,3-benzoxazole-5-carboxylic acid?
The IUPAC name of 2-(2-methylfuran-3-yl)-1,3-benzoxazole-5-carboxylic acid (CID 81357944) is 2-(2-methylfuran-3-yl)-1,3-benzoxazole-5-carboxylic acid.
What is the SMILES notation for 2-(2-methylfuran-3-yl)-1,3-benzoxazole-5-carboxylic acid?
The canonical SMILES for 2-(2-methylfuran-3-yl)-1,3-benzoxazole-5-carboxylic acid is Cc1occc1-c1nc2cc(C(=O)O)ccc2o1.
What is the InChIKey of 2-(2-methylfuran-3-yl)-1,3-benzoxazole-5-carboxylic acid?
The InChIKey is OTDRZLFAFFEBSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO4/c1-7-9(4-5-17-7)12-14-10-6-8(13(15)16)2-3-11(10)18-12/h2-6H,1H3,(H,15,16).
What are the key properties of 2-(2-methylfuran-3-yl)-1,3-benzoxazole-5-carboxylic acid?
2-(2-methylfuran-3-yl)-1,3-benzoxazole-5-carboxylic acid has a molecular weight of 243.22 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylfuran-3-yl)-1,3-benzoxazole-5-carboxylic acid is sourced from PubChem (CID 81357944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).