2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-3,5-dibromo-6-chlorobenzoic acid

C15H12Br2ClNO7 — CID 168633971

About 2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-3,5-dibromo-6-chlorobenzoic acid

2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-3,5-dibromo-6-chlorobenzoic acid (PubChem CID 168633971) has the molecular formula C15H12Br2ClNO7 and a molecular weight of 513.52 g/mol. Its IUPAC name is 2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-3,5-dibromo-6-chlorobenzoic acid.

Molecular Properties

• Compound Name: 2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-3,5-dibromo-6-chlorobenzoic acid
• PubChem CID: 168633971
• Molecular Formula: C15H12Br2ClNO7
• Molecular Weight: 513.52 g/mol
• Exact Mass: 510.87
• IUPAC Name: 2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-3,5-dibromo-6-chlorobenzoic acid
• SMILES: COC(=O)C1=C(C(=O)OC)N(c2c(Br)cc(Br)c(Cl)c2C(=O)O)COC1
• InChI: InChI=1S/C15H12Br2ClNO7/c1-24-14(22)6-4-26-5-19(11(6)15(23)25-2)12-8(17)3-7(16)10(18)9(12)13(20)21/h3H,4-5H2,1-2H3,(H,20,21)
• InChIKey: UMKCBHSORWOZGV-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 102.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.52
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-3,5-dibromo-6-chlorobenzoic acid?

The IUPAC name of 2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-3,5-dibromo-6-chlorobenzoic acid (CID 168633971) is 2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-3,5-dibromo-6-chlorobenzoic acid.

What is the SMILES notation for 2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-3,5-dibromo-6-chlorobenzoic acid?

The canonical SMILES for 2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-3,5-dibromo-6-chlorobenzoic acid is COC(=O)C1=C(C(=O)OC)N(c2c(Br)cc(Br)c(Cl)c2C(=O)O)COC1.

What is the InChIKey of 2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-3,5-dibromo-6-chlorobenzoic acid?

The InChIKey is UMKCBHSORWOZGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Br2ClNO7/c1-24-14(22)6-4-26-5-19(11(6)15(23)25-2)12-8(17)3-7(16)10(18)9(12)13(20)21/h3H,4-5H2,1-2H3,(H,20,21).

What are the key properties of 2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-3,5-dibromo-6-chlorobenzoic acid?

2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-3,5-dibromo-6-chlorobenzoic acid has a molecular weight of 513.52 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-3,5-dibromo-6-chlorobenzoic acid is sourced from PubChem (CID 168633971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).