methyl 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate

C15H14N2O3 — CID 648354

IUPACmethyl 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate
SMILESCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C15H14N2O3/c1-9-12(15(18)19-2)13(10-6-4-3-5-7-10)11(8-16)14(17)20-9/h3-7,13H,17H2,1-2H3
InChIKeyBJGQOFUXLKQLAC-UHFFFAOYSA-N
MW270.29 g/mol
LogP1.94
Rot. Bonds2

About methyl 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate

methyl 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate (PubChem CID 648354) has the molecular formula C15H14N2O3 and a molecular weight of 270.29 g/mol. Its IUPAC name is methyl 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate
PubChem CID648354
Molecular FormulaC15H14N2O3
Molecular Weight270.29 g/mol
Exact Mass270.10
IUPAC Namemethyl 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate
SMILESCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C15H14N2O3/c1-9-12(15(18)19-2)13(10-6-4-3-5-7-10)11(8-16)14(17)20-9/h3-7,13H,17H2,1-2H3
InChIKeyBJGQOFUXLKQLAC-UHFFFAOYSA-N
XLogP1.94
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate?
The IUPAC name of methyl 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate (CID 648354) is methyl 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate.
What is the SMILES notation for methyl 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate?
The canonical SMILES for methyl 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate is COC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccccc1.
What is the InChIKey of methyl 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate?
The InChIKey is BJGQOFUXLKQLAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3/c1-9-12(15(18)19-2)13(10-6-4-3-5-7-10)11(8-16)14(17)20-9/h3-7,13H,17H2,1-2H3.
What are the key properties of methyl 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate?
methyl 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate has a molecular weight of 270.29 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 648354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).