5-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]furan-2-carboxylic acid

C15H15NO4 — CID 82025087

About 5-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]furan-2-carboxylic acid

5-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]furan-2-carboxylic acid (PubChem CID 82025087) has the molecular formula C15H15NO4 and a molecular weight of 273.29 g/mol. Its IUPAC name is 5-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]furan-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]furan-2-carboxylic acid
• PubChem CID: 82025087
• Molecular Formula: C15H15NO4
• Molecular Weight: 273.29 g/mol
• Exact Mass: 273.10
• IUPAC Name: 5-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]furan-2-carboxylic acid
• SMILES: CC1CN(Cc2ccc(C(=O)O)o2)c2ccccc2O1
• InChI: InChI=1S/C15H15NO4/c1-10-8-16(12-4-2-3-5-13(12)19-10)9-11-6-7-14(20-11)15(17)18/h2-7,10H,8-9H2,1H3,(H,17,18)
• InChIKey: WGICFYIKHPGZMX-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 62.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	273.29
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]furan-2-carboxylic acid?

The IUPAC name of 5-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]furan-2-carboxylic acid (CID 82025087) is 5-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]furan-2-carboxylic acid.

What is the SMILES notation for 5-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]furan-2-carboxylic acid?

The canonical SMILES for 5-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]furan-2-carboxylic acid is CC1CN(Cc2ccc(C(=O)O)o2)c2ccccc2O1.

What is the InChIKey of 5-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]furan-2-carboxylic acid?

The InChIKey is WGICFYIKHPGZMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4/c1-10-8-16(12-4-2-3-5-13(12)19-10)9-11-6-7-14(20-11)15(17)18/h2-7,10H,8-9H2,1H3,(H,17,18).

What are the key properties of 5-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]furan-2-carboxylic acid?

5-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]furan-2-carboxylic acid has a molecular weight of 273.29 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]furan-2-carboxylic acid is sourced from PubChem (CID 82025087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).