4-(2,3-dihydro-1,4-dioxine-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid

C14H13NO6 — CID 43211245

About 4-(2,3-dihydro-1,4-dioxine-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid

4-(2,3-dihydro-1,4-dioxine-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid (PubChem CID 43211245) has the molecular formula C14H13NO6 and a molecular weight of 291.26 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-dioxine-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-(2,3-dihydro-1,4-dioxine-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
• PubChem CID: 43211245
• Molecular Formula: C14H13NO6
• Molecular Weight: 291.26 g/mol
• Exact Mass: 291.07
• IUPAC Name: 4-(2,3-dihydro-1,4-dioxine-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
• SMILES: O=C(O)C1CN(C(=O)C2=COCCO2)c2ccccc2O1
• InChI: InChI=1S/C14H13NO6/c16-13(12-8-19-5-6-20-12)15-7-11(14(17)18)21-10-4-2-1-3-9(10)15/h1-4,8,11H,5-7H2,(H,17,18)
• InChIKey: UYXMHSOLJZVRBL-UHFFFAOYSA-N
• XLogP: 0.75
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	291.26
LogP ≤ 5	0.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-dioxine-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?

The IUPAC name of 4-(2,3-dihydro-1,4-dioxine-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid (CID 43211245) is 4-(2,3-dihydro-1,4-dioxine-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid.

What is the SMILES notation for 4-(2,3-dihydro-1,4-dioxine-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?

The canonical SMILES for 4-(2,3-dihydro-1,4-dioxine-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid is O=C(O)C1CN(C(=O)C2=COCCO2)c2ccccc2O1.

What is the InChIKey of 4-(2,3-dihydro-1,4-dioxine-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?

The InChIKey is UYXMHSOLJZVRBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO6/c16-13(12-8-19-5-6-20-12)15-7-11(14(17)18)21-10-4-2-1-3-9(10)15/h1-4,8,11H,5-7H2,(H,17,18).

What are the key properties of 4-(2,3-dihydro-1,4-dioxine-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?

4-(2,3-dihydro-1,4-dioxine-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid has a molecular weight of 291.26 g/mol, XLogP of 0.75, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,3-dihydro-1,4-dioxine-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid is sourced from PubChem (CID 43211245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).