dimethyl 3-(2-bromo-4-chloro-6-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

C15H15BrClNO5 — CID 168631760

IUPACdimethyl 3-(2-bromo-4-chloro-6-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2c(C)cc(Cl)cc2Br)COC1
InChIInChI=1S/C15H15BrClNO5/c1-8-4-9(17)5-11(16)12(8)18-7-23-6-10(14(19)21-2)13(18)15(20)22-3/h4-5H,6-7H2,1-3H3
InChIKeyQKAIHVIGJRNSCM-UHFFFAOYSA-N
MW404.64 g/mol
LogP2.81
Rot. Bonds3

About dimethyl 3-(2-bromo-4-chloro-6-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

dimethyl 3-(2-bromo-4-chloro-6-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168631760) has the molecular formula C15H15BrClNO5 and a molecular weight of 404.64 g/mol. Its IUPAC name is dimethyl 3-(2-bromo-4-chloro-6-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(2-bromo-4-chloro-6-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168631760
Molecular FormulaC15H15BrClNO5
Molecular Weight404.64 g/mol
Exact Mass402.98
IUPAC Namedimethyl 3-(2-bromo-4-chloro-6-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2c(C)cc(Cl)cc2Br)COC1
InChIInChI=1S/C15H15BrClNO5/c1-8-4-9(17)5-11(16)12(8)18-7-23-6-10(14(19)21-2)13(18)15(20)22-3/h4-5H,6-7H2,1-3H3
InChIKeyQKAIHVIGJRNSCM-UHFFFAOYSA-N
XLogP2.81
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.64
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(2-bromo-4-chloro-6-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-(2-bromo-4-chloro-6-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168631760) is dimethyl 3-(2-bromo-4-chloro-6-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-(2-bromo-4-chloro-6-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-(2-bromo-4-chloro-6-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2c(C)cc(Cl)cc2Br)COC1.
What is the InChIKey of dimethyl 3-(2-bromo-4-chloro-6-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is QKAIHVIGJRNSCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrClNO5/c1-8-4-9(17)5-11(16)12(8)18-7-23-6-10(14(19)21-2)13(18)15(20)22-3/h4-5H,6-7H2,1-3H3.
What are the key properties of dimethyl 3-(2-bromo-4-chloro-6-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-(2-bromo-4-chloro-6-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 404.64 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(2-bromo-4-chloro-6-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168631760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).