3-[1-[(E)-3-(furan-2-yl)prop-2-enoyl]azetidin-3-yl]imidazolidine-2,4-dione

C13H13N3O4 — CID 121017214

IUPAC3-[1-[(E)-3-(furan-2-yl)prop-2-enoyl]azetidin-3-yl]imidazolidine-2,4-dione
SMILESO=C(/C=C/c1ccco1)N1CC(N2C(=O)CNC2=O)C1
InChIInChI=1S/C13H13N3O4/c17-11(4-3-10-2-1-5-20-10)15-7-9(8-15)16-12(18)6-14-13(16)19/h1-5,9H,6-8H2,(H,14,19)/b4-3+
InChIKeyMEJQEBQYOMVEQN-ONEGZZNKSA-N
MW275.26 g/mol
LogP0.06
Rot. Bonds3

About 3-[1-[(E)-3-(furan-2-yl)prop-2-enoyl]azetidin-3-yl]imidazolidine-2,4-dione

3-[1-[(E)-3-(furan-2-yl)prop-2-enoyl]azetidin-3-yl]imidazolidine-2,4-dione (PubChem CID 121017214) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is 3-[1-[(E)-3-(furan-2-yl)prop-2-enoyl]azetidin-3-yl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[1-[(E)-3-(furan-2-yl)prop-2-enoyl]azetidin-3-yl]imidazolidine-2,4-dione
PubChem CID121017214
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Name3-[1-[(E)-3-(furan-2-yl)prop-2-enoyl]azetidin-3-yl]imidazolidine-2,4-dione
SMILESO=C(/C=C/c1ccco1)N1CC(N2C(=O)CNC2=O)C1
InChIInChI=1S/C13H13N3O4/c17-11(4-3-10-2-1-5-20-10)15-7-9(8-15)16-12(18)6-14-13(16)19/h1-5,9H,6-8H2,(H,14,19)/b4-3+
InChIKeyMEJQEBQYOMVEQN-ONEGZZNKSA-N
XLogP0.06
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]azetidin-3-yl]imidazolidine-2,4-dione
CID 121159450
1-[[1-[3-(furan-2-yl)prop-2-enoyl]azetidin-3-yl]methyl]pyrrolidine-2,5-dione
CID 171137197
3-[1-(3-phenylprop-2-enoyl)pyrrolidin-3-yl]imidazolidine-2,4-dione
CID 171139182
(E)-3-(furan-2-yl)-1-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]prop-2-en-1-one
CID 124892451
4-[3-(furan-2-yl)prop-2-enoyl]piperazin-2-one
CID 75354993
(E)-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one
CID 121153311
1-[(E)-3-(furan-2-yl)prop-2-enoyl]pyrrolidine-3-carboxylic acid
CID 63007276
2-[1-[3-(furan-2-yl)prop-2-enoyl]pyrrolidin-3-yl]acetic acid
CID 77104443
3-(furan-2-yl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
CID 963828
3-(furan-2-yl)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)prop-2-en-1-one
CID 76952514
(E)-3-(furan-2-yl)-1-[3-[4-(triazol-2-ylmethyl)triazol-1-yl]azetidin-1-yl]prop-2-en-1-one
CID 117055074
(E)-1-(3-aminopiperidin-1-yl)-3-(furan-2-yl)prop-2-en-1-one
CID 82234987

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(E)-3-(furan-2-yl)prop-2-enoyl]azetidin-3-yl]imidazolidine-2,4-dione?
The IUPAC name of 3-[1-[(E)-3-(furan-2-yl)prop-2-enoyl]azetidin-3-yl]imidazolidine-2,4-dione (CID 121017214) is 3-[1-[(E)-3-(furan-2-yl)prop-2-enoyl]azetidin-3-yl]imidazolidine-2,4-dione.
What is the SMILES notation for 3-[1-[(E)-3-(furan-2-yl)prop-2-enoyl]azetidin-3-yl]imidazolidine-2,4-dione?
The canonical SMILES for 3-[1-[(E)-3-(furan-2-yl)prop-2-enoyl]azetidin-3-yl]imidazolidine-2,4-dione is O=C(/C=C/c1ccco1)N1CC(N2C(=O)CNC2=O)C1.
What is the InChIKey of 3-[1-[(E)-3-(furan-2-yl)prop-2-enoyl]azetidin-3-yl]imidazolidine-2,4-dione?
The InChIKey is MEJQEBQYOMVEQN-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H13N3O4/c17-11(4-3-10-2-1-5-20-10)15-7-9(8-15)16-12(18)6-14-13(16)19/h1-5,9H,6-8H2,(H,14,19)/b4-3+.
What are the key properties of 3-[1-[(E)-3-(furan-2-yl)prop-2-enoyl]azetidin-3-yl]imidazolidine-2,4-dione?
3-[1-[(E)-3-(furan-2-yl)prop-2-enoyl]azetidin-3-yl]imidazolidine-2,4-dione has a molecular weight of 275.26 g/mol, XLogP of 0.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(E)-3-(furan-2-yl)prop-2-enoyl]azetidin-3-yl]imidazolidine-2,4-dione is sourced from PubChem (CID 121017214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).