5-[[6-(hydroxymethyl)-2-oxo-1,3-benzoxazol-3-yl]methyl]furan-2-carboxylic acid

C14H11NO6 — CID 82357412

IUPAC5-[[6-(hydroxymethyl)-2-oxo-1,3-benzoxazol-3-yl]methyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(Cn2c(=O)oc3cc(CO)ccc32)o1
InChIInChI=1S/C14H11NO6/c16-7-8-1-3-10-12(5-8)21-14(19)15(10)6-9-2-4-11(20-9)13(17)18/h1-5,16H,6-7H2,(H,17,18)
InChIKeyVKKCCXADUCDQRK-UHFFFAOYSA-N
MW289.24 g/mol
LogP1.43
Rot. Bonds4

About 5-[[6-(hydroxymethyl)-2-oxo-1,3-benzoxazol-3-yl]methyl]furan-2-carboxylic acid

5-[[6-(hydroxymethyl)-2-oxo-1,3-benzoxazol-3-yl]methyl]furan-2-carboxylic acid (PubChem CID 82357412) has the molecular formula C14H11NO6 and a molecular weight of 289.24 g/mol. Its IUPAC name is 5-[[6-(hydroxymethyl)-2-oxo-1,3-benzoxazol-3-yl]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[6-(hydroxymethyl)-2-oxo-1,3-benzoxazol-3-yl]methyl]furan-2-carboxylic acid
PubChem CID82357412
Molecular FormulaC14H11NO6
Molecular Weight289.24 g/mol
Exact Mass289.06
IUPAC Name5-[[6-(hydroxymethyl)-2-oxo-1,3-benzoxazol-3-yl]methyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(Cn2c(=O)oc3cc(CO)ccc32)o1
InChIInChI=1S/C14H11NO6/c16-7-8-1-3-10-12(5-8)21-14(19)15(10)6-9-2-4-11(20-9)13(17)18/h1-5,16H,6-7H2,(H,17,18)
InChIKeyVKKCCXADUCDQRK-UHFFFAOYSA-N
XLogP1.43
TPSA105.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.24
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[6-(hydroxymethyl)-2-oxo-1,3-benzoxazol-3-yl]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[6-(hydroxymethyl)-2-oxo-1,3-benzoxazol-3-yl]methyl]furan-2-carboxylic acid (CID 82357412) is 5-[[6-(hydroxymethyl)-2-oxo-1,3-benzoxazol-3-yl]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[6-(hydroxymethyl)-2-oxo-1,3-benzoxazol-3-yl]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[6-(hydroxymethyl)-2-oxo-1,3-benzoxazol-3-yl]methyl]furan-2-carboxylic acid is O=C(O)c1ccc(Cn2c(=O)oc3cc(CO)ccc32)o1.
What is the InChIKey of 5-[[6-(hydroxymethyl)-2-oxo-1,3-benzoxazol-3-yl]methyl]furan-2-carboxylic acid?
The InChIKey is VKKCCXADUCDQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO6/c16-7-8-1-3-10-12(5-8)21-14(19)15(10)6-9-2-4-11(20-9)13(17)18/h1-5,16H,6-7H2,(H,17,18).
What are the key properties of 5-[[6-(hydroxymethyl)-2-oxo-1,3-benzoxazol-3-yl]methyl]furan-2-carboxylic acid?
5-[[6-(hydroxymethyl)-2-oxo-1,3-benzoxazol-3-yl]methyl]furan-2-carboxylic acid has a molecular weight of 289.24 g/mol, XLogP of 1.43, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-(hydroxymethyl)-2-oxo-1,3-benzoxazol-3-yl]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 82357412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).