1-[(E)-3-(2,5-dioxabicyclo[4.4.0]deca-1(6),7,9-trien-3-yn-8-yl)prop-2-enoyl]-2H-pyrrol-5-one

C15H9NO4 — CID 164808134

IUPAC1-[(E)-3-(2,5-dioxabicyclo[4.4.0]deca-1(6),7,9-trien-3-yn-8-yl)prop-2-enoyl]-2H-pyrrol-5-one
SMILESO=C1C=CCN1C(=O)/C=C/c1ccc2c(c1)OC#CO2
InChIInChI=1S/C15H9NO4/c17-14-2-1-7-16(14)15(18)6-4-11-3-5-12-13(10-11)20-9-8-19-12/h1-6,10H,7H2/b6-4+
InChIKeyZJOUUBZFXHLISW-GQCTYLIASA-N
MW267.24 g/mol
LogP1.31
Rot. Bonds2

About 1-[(E)-3-(2,5-dioxabicyclo[4.4.0]deca-1(6),7,9-trien-3-yn-8-yl)prop-2-enoyl]-2H-pyrrol-5-one

1-[(E)-3-(2,5-dioxabicyclo[4.4.0]deca-1(6),7,9-trien-3-yn-8-yl)prop-2-enoyl]-2H-pyrrol-5-one (PubChem CID 164808134) has the molecular formula C15H9NO4 and a molecular weight of 267.24 g/mol. Its IUPAC name is 1-[(E)-3-(2,5-dioxabicyclo[4.4.0]deca-1(6),7,9-trien-3-yn-8-yl)prop-2-enoyl]-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-[(E)-3-(2,5-dioxabicyclo[4.4.0]deca-1(6),7,9-trien-3-yn-8-yl)prop-2-enoyl]-2H-pyrrol-5-one
PubChem CID164808134
Molecular FormulaC15H9NO4
Molecular Weight267.24 g/mol
Exact Mass267.05
IUPAC Name1-[(E)-3-(2,5-dioxabicyclo[4.4.0]deca-1(6),7,9-trien-3-yn-8-yl)prop-2-enoyl]-2H-pyrrol-5-one
SMILESO=C1C=CCN1C(=O)/C=C/c1ccc2c(c1)OC#CO2
InChIInChI=1S/C15H9NO4/c17-14-2-1-7-16(14)15(18)6-4-11-3-5-12-13(10-11)20-9-8-19-12/h1-6,10H,7H2/b6-4+
InChIKeyZJOUUBZFXHLISW-GQCTYLIASA-N
XLogP1.31
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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1-(3-pyridin-4-ylprop-2-enoyl)-3,4-dihydro-2H-azepin-7-one
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1-[(E)-3-pyridin-3-ylprop-2-enoyl]-2,3-dihydropyridin-6-one
CID 118679072
(E)-1-(azepan-1-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 6176841
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one
CID 8852103
(E)-3-(1,3-benzodioxol-5-yl)-1-[(2S,5S)-4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
CID 29056887
(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
CID 5385558
1-[4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
CID 103599155
ethyl 4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperazine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-(2,5-dioxabicyclo[4.4.0]deca-1(6),7,9-trien-3-yn-8-yl)prop-2-enoyl]-2H-pyrrol-5-one?
The IUPAC name of 1-[(E)-3-(2,5-dioxabicyclo[4.4.0]deca-1(6),7,9-trien-3-yn-8-yl)prop-2-enoyl]-2H-pyrrol-5-one (CID 164808134) is 1-[(E)-3-(2,5-dioxabicyclo[4.4.0]deca-1(6),7,9-trien-3-yn-8-yl)prop-2-enoyl]-2H-pyrrol-5-one.
What is the SMILES notation for 1-[(E)-3-(2,5-dioxabicyclo[4.4.0]deca-1(6),7,9-trien-3-yn-8-yl)prop-2-enoyl]-2H-pyrrol-5-one?
The canonical SMILES for 1-[(E)-3-(2,5-dioxabicyclo[4.4.0]deca-1(6),7,9-trien-3-yn-8-yl)prop-2-enoyl]-2H-pyrrol-5-one is O=C1C=CCN1C(=O)/C=C/c1ccc2c(c1)OC#CO2.
What is the InChIKey of 1-[(E)-3-(2,5-dioxabicyclo[4.4.0]deca-1(6),7,9-trien-3-yn-8-yl)prop-2-enoyl]-2H-pyrrol-5-one?
The InChIKey is ZJOUUBZFXHLISW-GQCTYLIASA-N. The full InChI is InChI=1S/C15H9NO4/c17-14-2-1-7-16(14)15(18)6-4-11-3-5-12-13(10-11)20-9-8-19-12/h1-6,10H,7H2/b6-4+.
What are the key properties of 1-[(E)-3-(2,5-dioxabicyclo[4.4.0]deca-1(6),7,9-trien-3-yn-8-yl)prop-2-enoyl]-2H-pyrrol-5-one?
1-[(E)-3-(2,5-dioxabicyclo[4.4.0]deca-1(6),7,9-trien-3-yn-8-yl)prop-2-enoyl]-2H-pyrrol-5-one has a molecular weight of 267.24 g/mol, XLogP of 1.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-(2,5-dioxabicyclo[4.4.0]deca-1(6),7,9-trien-3-yn-8-yl)prop-2-enoyl]-2H-pyrrol-5-one is sourced from PubChem (CID 164808134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).