dimethyl 3-(4,5-dichloro-2-cyanophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

C15H12Cl2N2O5 — CID 168635617

IUPACdimethyl 3-(4,5-dichloro-2-cyanophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(Cl)c(Cl)cc2C#N)COC1
InChIInChI=1S/C15H12Cl2N2O5/c1-22-14(20)9-6-24-7-19(13(9)15(21)23-2)12-4-11(17)10(16)3-8(12)5-18/h3-4H,6-7H2,1-2H3
InChIKeyJAEXYWBEWAKNLI-UHFFFAOYSA-N
MW371.18 g/mol
LogP2.26
Rot. Bonds3

About dimethyl 3-(4,5-dichloro-2-cyanophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

dimethyl 3-(4,5-dichloro-2-cyanophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168635617) has the molecular formula C15H12Cl2N2O5 and a molecular weight of 371.18 g/mol. Its IUPAC name is dimethyl 3-(4,5-dichloro-2-cyanophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(4,5-dichloro-2-cyanophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168635617
Molecular FormulaC15H12Cl2N2O5
Molecular Weight371.18 g/mol
Exact Mass370.01
IUPAC Namedimethyl 3-(4,5-dichloro-2-cyanophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(Cl)c(Cl)cc2C#N)COC1
InChIInChI=1S/C15H12Cl2N2O5/c1-22-14(20)9-6-24-7-19(13(9)15(21)23-2)12-4-11(17)10(16)3-8(12)5-18/h3-4H,6-7H2,1-2H3
InChIKeyJAEXYWBEWAKNLI-UHFFFAOYSA-N
XLogP2.26
TPSA88.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.18
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze dimethyl 3-(4,5-dichloro-2-cyanophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate with MolForge

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Related Compounds

dimethyl 3-(2-chloro-5-nitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635945
dimethyl 3-(2,4-dicyano-6-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635539
dimethyl 3-(5-chloro-2-hydroxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635905
dimethyl 3-(3,4-dichloro-2-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632806
dimethyl 3-(5-chloro-2-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168600790
dimethyl 3-(4-cyanophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168600795
dimethyl 3-(4-bromo-6-chloro-2-cyano-3-fluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634079
dimethyl 3-(2-chloro-3,5-difluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631847
dimethyl 3-(5-chloro-2,3-difluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168636011
dimethyl 3-(4-methoxycarbonyl-2-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168600780
dimethyl 3-(4-chloro-3-methoxycarbonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631595
dimethyl 3-[2,4-dichloro-5-(2-methoxyethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635660

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(4,5-dichloro-2-cyanophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-(4,5-dichloro-2-cyanophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168635617) is dimethyl 3-(4,5-dichloro-2-cyanophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-(4,5-dichloro-2-cyanophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-(4,5-dichloro-2-cyanophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cc(Cl)c(Cl)cc2C#N)COC1.
What is the InChIKey of dimethyl 3-(4,5-dichloro-2-cyanophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is JAEXYWBEWAKNLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2N2O5/c1-22-14(20)9-6-24-7-19(13(9)15(21)23-2)12-4-11(17)10(16)3-8(12)5-18/h3-4H,6-7H2,1-2H3.
What are the key properties of dimethyl 3-(4,5-dichloro-2-cyanophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-(4,5-dichloro-2-cyanophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 371.18 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(4,5-dichloro-2-cyanophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168635617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).