4-methoxy-2-(2-methyl-1,3-dioxolan-2-yl)-1,3-benzoxazole-7-carboxylic acid

C13H13NO6 — CID 18316634

IUPAC4-methoxy-2-(2-methyl-1,3-dioxolan-2-yl)-1,3-benzoxazole-7-carboxylic acid
SMILESCOc1ccc(C(=O)O)c2oc(C3(C)OCCO3)nc12
InChIInChI=1S/C13H13NO6/c1-13(18-5-6-19-13)12-14-9-8(17-2)4-3-7(11(15)16)10(9)20-12/h3-4H,5-6H2,1-2H3,(H,15,16)
InChIKeyJJVZLSYZTLZUNL-UHFFFAOYSA-N
MW279.25 g/mol
LogP1.75
Rot. Bonds3

About 4-methoxy-2-(2-methyl-1,3-dioxolan-2-yl)-1,3-benzoxazole-7-carboxylic acid

4-methoxy-2-(2-methyl-1,3-dioxolan-2-yl)-1,3-benzoxazole-7-carboxylic acid (PubChem CID 18316634) has the molecular formula C13H13NO6 and a molecular weight of 279.25 g/mol. Its IUPAC name is 4-methoxy-2-(2-methyl-1,3-dioxolan-2-yl)-1,3-benzoxazole-7-carboxylic acid.

Molecular Properties

Compound Name4-methoxy-2-(2-methyl-1,3-dioxolan-2-yl)-1,3-benzoxazole-7-carboxylic acid
PubChem CID18316634
Molecular FormulaC13H13NO6
Molecular Weight279.25 g/mol
Exact Mass279.07
IUPAC Name4-methoxy-2-(2-methyl-1,3-dioxolan-2-yl)-1,3-benzoxazole-7-carboxylic acid
SMILESCOc1ccc(C(=O)O)c2oc(C3(C)OCCO3)nc12
InChIInChI=1S/C13H13NO6/c1-13(18-5-6-19-13)12-14-9-8(17-2)4-3-7(11(15)16)10(9)20-12/h3-4H,5-6H2,1-2H3,(H,15,16)
InChIKeyJJVZLSYZTLZUNL-UHFFFAOYSA-N
XLogP1.75
TPSA91.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.25
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-(2-methyl-1,3-dioxolan-2-yl)-1,3-benzoxazole-7-carboxylic acid?
The IUPAC name of 4-methoxy-2-(2-methyl-1,3-dioxolan-2-yl)-1,3-benzoxazole-7-carboxylic acid (CID 18316634) is 4-methoxy-2-(2-methyl-1,3-dioxolan-2-yl)-1,3-benzoxazole-7-carboxylic acid.
What is the SMILES notation for 4-methoxy-2-(2-methyl-1,3-dioxolan-2-yl)-1,3-benzoxazole-7-carboxylic acid?
The canonical SMILES for 4-methoxy-2-(2-methyl-1,3-dioxolan-2-yl)-1,3-benzoxazole-7-carboxylic acid is COc1ccc(C(=O)O)c2oc(C3(C)OCCO3)nc12.
What is the InChIKey of 4-methoxy-2-(2-methyl-1,3-dioxolan-2-yl)-1,3-benzoxazole-7-carboxylic acid?
The InChIKey is JJVZLSYZTLZUNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO6/c1-13(18-5-6-19-13)12-14-9-8(17-2)4-3-7(11(15)16)10(9)20-12/h3-4H,5-6H2,1-2H3,(H,15,16).
What are the key properties of 4-methoxy-2-(2-methyl-1,3-dioxolan-2-yl)-1,3-benzoxazole-7-carboxylic acid?
4-methoxy-2-(2-methyl-1,3-dioxolan-2-yl)-1,3-benzoxazole-7-carboxylic acid has a molecular weight of 279.25 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-(2-methyl-1,3-dioxolan-2-yl)-1,3-benzoxazole-7-carboxylic acid is sourced from PubChem (CID 18316634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).