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

C15H11BrClFN2O5 — CID 168634079

IUPACdimethyl 3-(4-bromo-6-chloro-2-cyano-3-fluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2c(Cl)cc(Br)c(F)c2C#N)COC1
InChIInChI=1S/C15H11BrClFN2O5/c1-23-14(21)8-5-25-6-20(13(8)15(22)24-2)12-7(4-19)11(18)9(16)3-10(12)17/h3H,5-6H2,1-2H3
InChIKeyQKWCKBOMXGTSSF-UHFFFAOYSA-N
MW433.62 g/mol
LogP2.51
Rot. Bonds3

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

dimethyl 3-(4-bromo-6-chloro-2-cyano-3-fluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168634079) has the molecular formula C15H11BrClFN2O5 and a molecular weight of 433.62 g/mol. Its IUPAC name is dimethyl 3-(4-bromo-6-chloro-2-cyano-3-fluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(4-bromo-6-chloro-2-cyano-3-fluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168634079
Molecular FormulaC15H11BrClFN2O5
Molecular Weight433.62 g/mol
Exact Mass431.95
IUPAC Namedimethyl 3-(4-bromo-6-chloro-2-cyano-3-fluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2c(Cl)cc(Br)c(F)c2C#N)COC1
InChIInChI=1S/C15H11BrClFN2O5/c1-23-14(21)8-5-25-6-20(13(8)15(22)24-2)12-7(4-19)11(18)9(16)3-10(12)17/h3H,5-6H2,1-2H3
InChIKeyQKWCKBOMXGTSSF-UHFFFAOYSA-N
XLogP2.51
TPSA88.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.62
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze dimethyl 3-(4-bromo-6-chloro-2-cyano-3-fluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

dimethyl 3-[2-bromo-6-chloro-4-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631641
dimethyl 3-(4-bromo-2,6-difluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168601130
dimethyl 3-(2-bromo-4-chloro-6-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631760
dimethyl 3-(4,5-dichloro-2-cyanophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635617
dimethyl 3-(2,4-dibromo-6-methoxycarbonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635793
4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-3-bromo-5-fluorobenzoic acid
CID 168632180
2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-3,5-dibromo-6-chlorobenzoic acid
CID 168633971
dimethyl 3-(2,4-dibromo-3-chloro-6-methoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634237
dimethyl 3-(5-chloro-2,3-difluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168636011
dimethyl 3-(3-bromo-2,4,5-trifluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631972
dimethyl 3-(2,4-dicyano-6-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635539
dimethyl 3-(3-chloro-5-fluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631652

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(4-bromo-6-chloro-2-cyano-3-fluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-(4-bromo-6-chloro-2-cyano-3-fluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168634079) is dimethyl 3-(4-bromo-6-chloro-2-cyano-3-fluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-(4-bromo-6-chloro-2-cyano-3-fluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-(4-bromo-6-chloro-2-cyano-3-fluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2c(Cl)cc(Br)c(F)c2C#N)COC1.
What is the InChIKey of dimethyl 3-(4-bromo-6-chloro-2-cyano-3-fluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is QKWCKBOMXGTSSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrClFN2O5/c1-23-14(21)8-5-25-6-20(13(8)15(22)24-2)12-7(4-19)11(18)9(16)3-10(12)17/h3H,5-6H2,1-2H3.
What are the key properties of dimethyl 3-(4-bromo-6-chloro-2-cyano-3-fluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-(4-bromo-6-chloro-2-cyano-3-fluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 433.62 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(4-bromo-6-chloro-2-cyano-3-fluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168634079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).