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

C14H12BrF2NO5 — CID 168601130

IUPACdimethyl 3-(4-bromo-2,6-difluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2c(F)cc(Br)cc2F)COC1
InChIInChI=1S/C14H12BrF2NO5/c1-21-13(19)8-5-23-6-18(11(8)14(20)22-2)12-9(16)3-7(15)4-10(12)17/h3-4H,5-6H2,1-2H3
InChIKeyNOXJVBAKWXNRJH-UHFFFAOYSA-N
MW392.15 g/mol
LogP2.12
Rot. Bonds3

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

dimethyl 3-(4-bromo-2,6-difluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168601130) has the molecular formula C14H12BrF2NO5 and a molecular weight of 392.15 g/mol. Its IUPAC name is dimethyl 3-(4-bromo-2,6-difluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(4-bromo-2,6-difluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168601130
Molecular FormulaC14H12BrF2NO5
Molecular Weight392.15 g/mol
Exact Mass390.99
IUPAC Namedimethyl 3-(4-bromo-2,6-difluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2c(F)cc(Br)cc2F)COC1
InChIInChI=1S/C14H12BrF2NO5/c1-21-13(19)8-5-23-6-18(11(8)14(20)22-2)12-9(16)3-7(15)4-10(12)17/h3-4H,5-6H2,1-2H3
InChIKeyNOXJVBAKWXNRJH-UHFFFAOYSA-N
XLogP2.12
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.15
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(4-bromo-2,6-difluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-(4-bromo-2,6-difluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168601130) is dimethyl 3-(4-bromo-2,6-difluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-(4-bromo-2,6-difluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-(4-bromo-2,6-difluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2c(F)cc(Br)cc2F)COC1.
What is the InChIKey of dimethyl 3-(4-bromo-2,6-difluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is NOXJVBAKWXNRJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrF2NO5/c1-21-13(19)8-5-23-6-18(11(8)14(20)22-2)12-9(16)3-7(15)4-10(12)17/h3-4H,5-6H2,1-2H3.
What are the key properties of dimethyl 3-(4-bromo-2,6-difluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-(4-bromo-2,6-difluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 392.15 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(4-bromo-2,6-difluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168601130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).