ethene;2-[(3-ethenyl-4-methyl-2,5-dihydropyrrol-1-yl)methyl]-5-hydroxypyran-4-one

C15H19NO3 — CID 142383294

IUPACethene;2-[(3-ethenyl-4-methyl-2,5-dihydropyrrol-1-yl)methyl]-5-hydroxypyran-4-one
SMILESC=C.C=CC1=C(C)CN(Cc2cc(=O)c(O)co2)C1
InChIInChI=1S/C13H15NO3.C2H4/c1-3-10-6-14(5-9(10)2)7-11-4-12(15)13(16)8-17-11;1-2/h3-4,8,16H,1,5-7H2,2H3;1-2H2
InChIKeyXGBWAFHOWOUWPK-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.47
Rot. Bonds3

About ethene;2-[(3-ethenyl-4-methyl-2,5-dihydropyrrol-1-yl)methyl]-5-hydroxypyran-4-one

ethene;2-[(3-ethenyl-4-methyl-2,5-dihydropyrrol-1-yl)methyl]-5-hydroxypyran-4-one (PubChem CID 142383294) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is ethene;2-[(3-ethenyl-4-methyl-2,5-dihydropyrrol-1-yl)methyl]-5-hydroxypyran-4-one.

Molecular Properties

Compound Nameethene;2-[(3-ethenyl-4-methyl-2,5-dihydropyrrol-1-yl)methyl]-5-hydroxypyran-4-one
PubChem CID142383294
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Nameethene;2-[(3-ethenyl-4-methyl-2,5-dihydropyrrol-1-yl)methyl]-5-hydroxypyran-4-one
SMILESC=C.C=CC1=C(C)CN(Cc2cc(=O)c(O)co2)C1
InChIInChI=1S/C13H15NO3.C2H4/c1-3-10-6-14(5-9(10)2)7-11-4-12(15)13(16)8-17-11;1-2/h3-4,8,16H,1,5-7H2,2H3;1-2H2
InChIKeyXGBWAFHOWOUWPK-UHFFFAOYSA-N
XLogP2.47
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 ethene;2-[(3-ethenyl-4-methyl-2,5-dihydropyrrol-1-yl)methyl]-5-hydroxypyran-4-one?
The IUPAC name of ethene;2-[(3-ethenyl-4-methyl-2,5-dihydropyrrol-1-yl)methyl]-5-hydroxypyran-4-one (CID 142383294) is ethene;2-[(3-ethenyl-4-methyl-2,5-dihydropyrrol-1-yl)methyl]-5-hydroxypyran-4-one.
What is the SMILES notation for ethene;2-[(3-ethenyl-4-methyl-2,5-dihydropyrrol-1-yl)methyl]-5-hydroxypyran-4-one?
The canonical SMILES for ethene;2-[(3-ethenyl-4-methyl-2,5-dihydropyrrol-1-yl)methyl]-5-hydroxypyran-4-one is C=C.C=CC1=C(C)CN(Cc2cc(=O)c(O)co2)C1.
What is the InChIKey of ethene;2-[(3-ethenyl-4-methyl-2,5-dihydropyrrol-1-yl)methyl]-5-hydroxypyran-4-one?
The InChIKey is XGBWAFHOWOUWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3.C2H4/c1-3-10-6-14(5-9(10)2)7-11-4-12(15)13(16)8-17-11;1-2/h3-4,8,16H,1,5-7H2,2H3;1-2H2.
What are the key properties of ethene;2-[(3-ethenyl-4-methyl-2,5-dihydropyrrol-1-yl)methyl]-5-hydroxypyran-4-one?
ethene;2-[(3-ethenyl-4-methyl-2,5-dihydropyrrol-1-yl)methyl]-5-hydroxypyran-4-one has a molecular weight of 261.32 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;2-[(3-ethenyl-4-methyl-2,5-dihydropyrrol-1-yl)methyl]-5-hydroxypyran-4-one is sourced from PubChem (CID 142383294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).