dimethyl 3-(5-acetyl-2-bromophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

C16H16BrNO6 — CID 168635804

IUPACdimethyl 3-(5-acetyl-2-bromophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(C(C)=O)ccc2Br)COC1
InChIInChI=1S/C16H16BrNO6/c1-9(19)10-4-5-12(17)13(6-10)18-8-24-7-11(15(20)22-2)14(18)16(21)23-3/h4-6H,7-8H2,1-3H3
InChIKeyXDADUHUQCYSJRS-UHFFFAOYSA-N
MW398.21 g/mol
LogP2.05
Rot. Bonds4

About dimethyl 3-(5-acetyl-2-bromophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

dimethyl 3-(5-acetyl-2-bromophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168635804) has the molecular formula C16H16BrNO6 and a molecular weight of 398.21 g/mol. Its IUPAC name is dimethyl 3-(5-acetyl-2-bromophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(5-acetyl-2-bromophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168635804
Molecular FormulaC16H16BrNO6
Molecular Weight398.21 g/mol
Exact Mass397.02
IUPAC Namedimethyl 3-(5-acetyl-2-bromophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(C(C)=O)ccc2Br)COC1
InChIInChI=1S/C16H16BrNO6/c1-9(19)10-4-5-12(17)13(6-10)18-8-24-7-11(15(20)22-2)14(18)16(21)23-3/h4-6H,7-8H2,1-3H3
InChIKeyXDADUHUQCYSJRS-UHFFFAOYSA-N
XLogP2.05
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.21
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl 3-(2-bromo-4,5-dimethoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632534
dimethyl 3-(2-bromo-4-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168600799
dimethyl 3-[2-bromo-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635394
dimethyl 3-(4-bromonaphthalen-1-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631546
dimethyl 3-(4-bromo-2-methoxycarbonyl-3-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633550
dimethyl 3-(4-methoxycarbonyl-2-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168600780
2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-5-bromobenzoic acid
CID 168636087
2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-4-bromobenzoic acid
CID 168631416
dimethyl 3-[2-bromo-4-(difluoromethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631888
dimethyl 3-[2-(4-bromobenzoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631719
dimethyl 3-(3-bromo-2,4,5-trifluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631972
dimethyl 3-(2-bromo-3,5-difluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631811

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(5-acetyl-2-bromophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-(5-acetyl-2-bromophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168635804) is dimethyl 3-(5-acetyl-2-bromophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-(5-acetyl-2-bromophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-(5-acetyl-2-bromophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cc(C(C)=O)ccc2Br)COC1.
What is the InChIKey of dimethyl 3-(5-acetyl-2-bromophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is XDADUHUQCYSJRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO6/c1-9(19)10-4-5-12(17)13(6-10)18-8-24-7-11(15(20)22-2)14(18)16(21)23-3/h4-6H,7-8H2,1-3H3.
What are the key properties of dimethyl 3-(5-acetyl-2-bromophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-(5-acetyl-2-bromophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 398.21 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(5-acetyl-2-bromophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168635804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).