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

C16H16N2O3 — CID 2779708

IUPACethyl 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C16H16N2O3/c1-3-20-16(19)13-10(2)21-15(18)12(9-17)14(13)11-7-5-4-6-8-11/h4-8,14H,3,18H2,1-2H3
InChIKeyXTMWVOYEFHWDDN-UHFFFAOYSA-N
MW284.32 g/mol
LogP2.33
Rot. Bonds3

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

ethyl 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate (PubChem CID 2779708) has the molecular formula C16H16N2O3 and a molecular weight of 284.32 g/mol. Its IUPAC name is ethyl 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate
PubChem CID2779708
Molecular FormulaC16H16N2O3
Molecular Weight284.32 g/mol
Exact Mass284.12
IUPAC Nameethyl 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C16H16N2O3/c1-3-20-16(19)13-10(2)21-15(18)12(9-17)14(13)11-7-5-4-6-8-11/h4-8,14H,3,18H2,1-2H3
InChIKeyXTMWVOYEFHWDDN-UHFFFAOYSA-N
XLogP2.33
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate (CID 2779708) is ethyl 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate is CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccccc1.
What is the InChIKey of ethyl 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate?
The InChIKey is XTMWVOYEFHWDDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3/c1-3-20-16(19)13-10(2)21-15(18)12(9-17)14(13)11-7-5-4-6-8-11/h4-8,14H,3,18H2,1-2H3.
What are the key properties of ethyl 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate?
ethyl 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate has a molecular weight of 284.32 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 2779708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).