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

C12H16N2O3 — CID 15396822

IUPACethyl 6-amino-5-cyano-4-ethyl-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1CC
InChIInChI=1S/C12H16N2O3/c1-4-8-9(6-13)11(14)17-7(3)10(8)12(15)16-5-2/h8H,4-5,14H2,1-3H3
InChIKeyOGVVDSJKWSOSMR-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.57
Rot. Bonds3

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

ethyl 6-amino-5-cyano-4-ethyl-2-methyl-4H-pyran-3-carboxylate (PubChem CID 15396822) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is ethyl 6-amino-5-cyano-4-ethyl-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-5-cyano-4-ethyl-2-methyl-4H-pyran-3-carboxylate
PubChem CID15396822
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Nameethyl 6-amino-5-cyano-4-ethyl-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1CC
InChIInChI=1S/C12H16N2O3/c1-4-8-9(6-13)11(14)17-7(3)10(8)12(15)16-5-2/h8H,4-5,14H2,1-3H3
InChIKeyOGVVDSJKWSOSMR-UHFFFAOYSA-N
XLogP1.57
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.57
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-4-ethyl-2-methyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-5-cyano-4-ethyl-2-methyl-4H-pyran-3-carboxylate (CID 15396822) is ethyl 6-amino-5-cyano-4-ethyl-2-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-5-cyano-4-ethyl-2-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-5-cyano-4-ethyl-2-methyl-4H-pyran-3-carboxylate is CCOC(=O)C1=C(C)OC(N)=C(C#N)C1CC.
What is the InChIKey of ethyl 6-amino-5-cyano-4-ethyl-2-methyl-4H-pyran-3-carboxylate?
The InChIKey is OGVVDSJKWSOSMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-4-8-9(6-13)11(14)17-7(3)10(8)12(15)16-5-2/h8H,4-5,14H2,1-3H3.
What are the key properties of ethyl 6-amino-5-cyano-4-ethyl-2-methyl-4H-pyran-3-carboxylate?
ethyl 6-amino-5-cyano-4-ethyl-2-methyl-4H-pyran-3-carboxylate has a molecular weight of 236.27 g/mol, XLogP of 1.57, 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-4-ethyl-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 15396822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).