prop-2-enyl 6-amino-4-(1,3-benzodioxol-5-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate

C18H16N2O5 — CID 534382

IUPACprop-2-enyl 6-amino-4-(1,3-benzodioxol-5-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
SMILESC=CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc2c(c1)OCO2
InChIInChI=1S/C18H16N2O5/c1-3-6-22-18(21)15-10(2)25-17(20)12(8-19)16(15)11-4-5-13-14(7-11)24-9-23-13/h3-5,7,16H,1,6,9,20H2,2H3
InChIKeyMHCDXJSXSBOJPR-UHFFFAOYSA-N
MW340.34 g/mol
LogP2.23
Rot. Bonds4

About prop-2-enyl 6-amino-4-(1,3-benzodioxol-5-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate

prop-2-enyl 6-amino-4-(1,3-benzodioxol-5-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate (PubChem CID 534382) has the molecular formula C18H16N2O5 and a molecular weight of 340.34 g/mol. Its IUPAC name is prop-2-enyl 6-amino-4-(1,3-benzodioxol-5-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 6-amino-4-(1,3-benzodioxol-5-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
PubChem CID534382
Molecular FormulaC18H16N2O5
Molecular Weight340.34 g/mol
Exact Mass340.11
IUPAC Nameprop-2-enyl 6-amino-4-(1,3-benzodioxol-5-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
SMILESC=CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc2c(c1)OCO2
InChIInChI=1S/C18H16N2O5/c1-3-6-22-18(21)15-10(2)25-17(20)12(8-19)16(15)11-4-5-13-14(7-11)24-9-23-13/h3-5,7,16H,1,6,9,20H2,2H3
InChIKeyMHCDXJSXSBOJPR-UHFFFAOYSA-N
XLogP2.23
TPSA103.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 6-amino-4-(1,3-benzodioxol-5-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The IUPAC name of prop-2-enyl 6-amino-4-(1,3-benzodioxol-5-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate (CID 534382) is prop-2-enyl 6-amino-4-(1,3-benzodioxol-5-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for prop-2-enyl 6-amino-4-(1,3-benzodioxol-5-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for prop-2-enyl 6-amino-4-(1,3-benzodioxol-5-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate is C=CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc2c(c1)OCO2.
What is the InChIKey of prop-2-enyl 6-amino-4-(1,3-benzodioxol-5-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The InChIKey is MHCDXJSXSBOJPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O5/c1-3-6-22-18(21)15-10(2)25-17(20)12(8-19)16(15)11-4-5-13-14(7-11)24-9-23-13/h3-5,7,16H,1,6,9,20H2,2H3.
What are the key properties of prop-2-enyl 6-amino-4-(1,3-benzodioxol-5-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate?
prop-2-enyl 6-amino-4-(1,3-benzodioxol-5-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate has a molecular weight of 340.34 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 6-amino-4-(1,3-benzodioxol-5-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 534382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).