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

C17H15N3O5 — CID 168635539

IUPACdimethyl 3-(2,4-dicyano-6-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2c(C)cc(C#N)cc2C#N)COC1
InChIInChI=1S/C17H15N3O5/c1-10-4-11(6-18)5-12(7-19)14(10)20-9-25-8-13(16(21)23-2)15(20)17(22)24-3/h4-5H,8-9H2,1-3H3
InChIKeyIZPUCKFJXJDWJM-UHFFFAOYSA-N
MW341.32 g/mol
LogP1.13
Rot. Bonds3

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

dimethyl 3-(2,4-dicyano-6-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168635539) has the molecular formula C17H15N3O5 and a molecular weight of 341.32 g/mol. Its IUPAC name is dimethyl 3-(2,4-dicyano-6-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(2,4-dicyano-6-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168635539
Molecular FormulaC17H15N3O5
Molecular Weight341.32 g/mol
Exact Mass341.10
IUPAC Namedimethyl 3-(2,4-dicyano-6-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2c(C)cc(C#N)cc2C#N)COC1
InChIInChI=1S/C17H15N3O5/c1-10-4-11(6-18)5-12(7-19)14(10)20-9-25-8-13(16(21)23-2)15(20)17(22)24-3/h4-5H,8-9H2,1-3H3
InChIKeyIZPUCKFJXJDWJM-UHFFFAOYSA-N
XLogP1.13
TPSA112.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.32
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(2,4-dicyano-6-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-(2,4-dicyano-6-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168635539) is dimethyl 3-(2,4-dicyano-6-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-(2,4-dicyano-6-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-(2,4-dicyano-6-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2c(C)cc(C#N)cc2C#N)COC1.
What is the InChIKey of dimethyl 3-(2,4-dicyano-6-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is IZPUCKFJXJDWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O5/c1-10-4-11(6-18)5-12(7-19)14(10)20-9-25-8-13(16(21)23-2)15(20)17(22)24-3/h4-5H,8-9H2,1-3H3.
What are the key properties of dimethyl 3-(2,4-dicyano-6-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-(2,4-dicyano-6-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 341.32 g/mol, XLogP of 1.13, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(2,4-dicyano-6-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168635539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).