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

C15H14BrNO7 — CID 168631416

IUPAC2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-4-bromobenzoic acid
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(Br)ccc2C(=O)O)COC1
InChIInChI=1S/C15H14BrNO7/c1-22-14(20)10-6-24-7-17(12(10)15(21)23-2)11-5-8(16)3-4-9(11)13(18)19/h3-5H,6-7H2,1-2H3,(H,18,19)
InChIKeyHJDFGQITNDOBTK-UHFFFAOYSA-N
MW400.18 g/mol
LogP1.54
Rot. Bonds4

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

2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-4-bromobenzoic acid (PubChem CID 168631416) has the molecular formula C15H14BrNO7 and a molecular weight of 400.18 g/mol. Its IUPAC name is 2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-4-bromobenzoic acid.

Molecular Properties

Compound Name2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-4-bromobenzoic acid
PubChem CID168631416
Molecular FormulaC15H14BrNO7
Molecular Weight400.18 g/mol
Exact Mass399.00
IUPAC Name2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-4-bromobenzoic acid
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(Br)ccc2C(=O)O)COC1
InChIInChI=1S/C15H14BrNO7/c1-22-14(20)10-6-24-7-17(12(10)15(21)23-2)11-5-8(16)3-4-9(11)13(18)19/h3-5H,6-7H2,1-2H3,(H,18,19)
InChIKeyHJDFGQITNDOBTK-UHFFFAOYSA-N
XLogP1.54
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.18
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-4-bromobenzoic acid?
The IUPAC name of 2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-4-bromobenzoic acid (CID 168631416) is 2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-4-bromobenzoic acid.
What is the SMILES notation for 2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-4-bromobenzoic acid?
The canonical SMILES for 2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-4-bromobenzoic acid is COC(=O)C1=C(C(=O)OC)N(c2cc(Br)ccc2C(=O)O)COC1.
What is the InChIKey of 2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-4-bromobenzoic acid?
The InChIKey is HJDFGQITNDOBTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO7/c1-22-14(20)10-6-24-7-17(12(10)15(21)23-2)11-5-8(16)3-4-9(11)13(18)19/h3-5H,6-7H2,1-2H3,(H,18,19).
What are the key properties of 2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-4-bromobenzoic acid?
2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-4-bromobenzoic acid has a molecular weight of 400.18 g/mol, XLogP of 1.54, 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]-4-bromobenzoic acid is sourced from PubChem (CID 168631416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).