3,4-bis(ethenyl)-1-(3-oxobutan-2-yl)pyrrole-2,5-dione

C12H13NO3 — CID 155711829

IUPAC3,4-bis(ethenyl)-1-(3-oxobutan-2-yl)pyrrole-2,5-dione
SMILESC=CC1=C(C=C)C(=O)N(C(C)C(C)=O)C1=O
InChIInChI=1S/C12H13NO3/c1-5-9-10(6-2)12(16)13(11(9)15)7(3)8(4)14/h5-7H,1-2H2,3-4H3
InChIKeyVMLGFRNTLBUTJG-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.00
Rot. Bonds4

About 3,4-bis(ethenyl)-1-(3-oxobutan-2-yl)pyrrole-2,5-dione

3,4-bis(ethenyl)-1-(3-oxobutan-2-yl)pyrrole-2,5-dione (PubChem CID 155711829) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 3,4-bis(ethenyl)-1-(3-oxobutan-2-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3,4-bis(ethenyl)-1-(3-oxobutan-2-yl)pyrrole-2,5-dione
PubChem CID155711829
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name3,4-bis(ethenyl)-1-(3-oxobutan-2-yl)pyrrole-2,5-dione
SMILESC=CC1=C(C=C)C(=O)N(C(C)C(C)=O)C1=O
InChIInChI=1S/C12H13NO3/c1-5-9-10(6-2)12(16)13(11(9)15)7(3)8(4)14/h5-7H,1-2H2,3-4H3
InChIKeyVMLGFRNTLBUTJG-UHFFFAOYSA-N
XLogP1.00
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-(4-ethenyl-2,5-dioxo-1-propan-2-ylpyrrol-3-yl)-2-methylprop-2-enoate
CID 155350963
2-(3-oxobutan-2-yl)isoindole-1,3-dione
CID 12910747
3,4-bis(ethenyl)-1-(2-oxopropyl)pyrrole-2,5-dione
CID 144985941
ethane;1-(3-oxobutan-2-yl)pyrrole-2,5-dione
CID 176999614
3,4-bis(ethenyl)-1-(1-phenylpropan-2-yl)pyrrole-2,5-dione;ethane
CID 142067637
1,3,5-tris(3-oxopent-4-en-2-yl)-1,3,5-triazinane-2,4,6-trione
CID 18432057
ethenyl (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 693846
4-hydroxy-3-methylhex-5-en-2-one
CID 18338976
tris(propan-2-ol);prop-2-enoic acid;titanium
CID 19993431
4-ethenyl-3-[(Z)-3-methoxybut-1-enyl]-1-methyl-2H-pyrrol-5-one
CID 143990612
1-[(4-methylphenyl)methyl]-3-[(2S)-3-oxobutan-2-yl]imidazolidine-2,4,5-trione
CID 7094445
1,1-dihydroxypropan-2-one;prop-2-enoic acid
CID 159954546

Frequently Asked Questions

What is the IUPAC name of 3,4-bis(ethenyl)-1-(3-oxobutan-2-yl)pyrrole-2,5-dione?
The IUPAC name of 3,4-bis(ethenyl)-1-(3-oxobutan-2-yl)pyrrole-2,5-dione (CID 155711829) is 3,4-bis(ethenyl)-1-(3-oxobutan-2-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3,4-bis(ethenyl)-1-(3-oxobutan-2-yl)pyrrole-2,5-dione?
The canonical SMILES for 3,4-bis(ethenyl)-1-(3-oxobutan-2-yl)pyrrole-2,5-dione is C=CC1=C(C=C)C(=O)N(C(C)C(C)=O)C1=O.
What is the InChIKey of 3,4-bis(ethenyl)-1-(3-oxobutan-2-yl)pyrrole-2,5-dione?
The InChIKey is VMLGFRNTLBUTJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-5-9-10(6-2)12(16)13(11(9)15)7(3)8(4)14/h5-7H,1-2H2,3-4H3.
What are the key properties of 3,4-bis(ethenyl)-1-(3-oxobutan-2-yl)pyrrole-2,5-dione?
3,4-bis(ethenyl)-1-(3-oxobutan-2-yl)pyrrole-2,5-dione has a molecular weight of 219.24 g/mol, XLogP of 1.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(ethenyl)-1-(3-oxobutan-2-yl)pyrrole-2,5-dione is sourced from PubChem (CID 155711829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).