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

C15H14N2O5 — CID 168600795

IUPACdimethyl 3-(4-cyanophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(C#N)cc2)COC1
InChIInChI=1S/C15H14N2O5/c1-20-14(18)12-8-22-9-17(13(12)15(19)21-2)11-5-3-10(7-16)4-6-11/h3-6H,8-9H2,1-2H3
InChIKeyISPKCLMIHNYGNV-UHFFFAOYSA-N
MW302.29 g/mol
LogP0.95
Rot. Bonds3

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

dimethyl 3-(4-cyanophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168600795) has the molecular formula C15H14N2O5 and a molecular weight of 302.29 g/mol. Its IUPAC name is dimethyl 3-(4-cyanophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(4-cyanophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168600795
Molecular FormulaC15H14N2O5
Molecular Weight302.29 g/mol
Exact Mass302.09
IUPAC Namedimethyl 3-(4-cyanophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(C#N)cc2)COC1
InChIInChI=1S/C15H14N2O5/c1-20-14(18)12-8-22-9-17(13(12)15(19)21-2)11-5-3-10(7-16)4-6-11/h3-6H,8-9H2,1-2H3
InChIKeyISPKCLMIHNYGNV-UHFFFAOYSA-N
XLogP0.95
TPSA88.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(4-cyanophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-(4-cyanophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168600795) is dimethyl 3-(4-cyanophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-(4-cyanophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-(4-cyanophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(C#N)cc2)COC1.
What is the InChIKey of dimethyl 3-(4-cyanophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is ISPKCLMIHNYGNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O5/c1-20-14(18)12-8-22-9-17(13(12)15(19)21-2)11-5-3-10(7-16)4-6-11/h3-6H,8-9H2,1-2H3.
What are the key properties of dimethyl 3-(4-cyanophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-(4-cyanophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 302.29 g/mol, XLogP of 0.95, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(4-cyanophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168600795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).