1-(3-prop-2-enoxy-5-prop-2-enoyl-1,3,5-triazinan-1-yl)but-3-en-1-one

C13H19N3O3 — CID 90350724

IUPAC1-(3-prop-2-enoxy-5-prop-2-enoyl-1,3,5-triazinan-1-yl)but-3-en-1-one
SMILESC=CCON1CN(C(=O)C=C)CN(C(=O)CC=C)C1
InChIInChI=1S/C13H19N3O3/c1-4-7-13(18)15-9-14(12(17)6-3)10-16(11-15)19-8-5-2/h4-6H,1-3,7-11H2
InChIKeyDDSUMHVZCCTHRV-UHFFFAOYSA-N
MW265.31 g/mol
LogP0.71
Rot. Bonds6

About 1-(3-prop-2-enoxy-5-prop-2-enoyl-1,3,5-triazinan-1-yl)but-3-en-1-one

1-(3-prop-2-enoxy-5-prop-2-enoyl-1,3,5-triazinan-1-yl)but-3-en-1-one (PubChem CID 90350724) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is 1-(3-prop-2-enoxy-5-prop-2-enoyl-1,3,5-triazinan-1-yl)but-3-en-1-one.

Molecular Properties

Compound Name1-(3-prop-2-enoxy-5-prop-2-enoyl-1,3,5-triazinan-1-yl)but-3-en-1-one
PubChem CID90350724
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name1-(3-prop-2-enoxy-5-prop-2-enoyl-1,3,5-triazinan-1-yl)but-3-en-1-one
SMILESC=CCON1CN(C(=O)C=C)CN(C(=O)CC=C)C1
InChIInChI=1S/C13H19N3O3/c1-4-7-13(18)15-9-14(12(17)6-3)10-16(11-15)19-8-5-2/h4-6H,1-3,7-11H2
InChIKeyDDSUMHVZCCTHRV-UHFFFAOYSA-N
XLogP0.71
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-prop-2-enoxy-5-prop-2-enoyl-1,3,5-triazinan-1-yl)but-3-en-1-one?
The IUPAC name of 1-(3-prop-2-enoxy-5-prop-2-enoyl-1,3,5-triazinan-1-yl)but-3-en-1-one (CID 90350724) is 1-(3-prop-2-enoxy-5-prop-2-enoyl-1,3,5-triazinan-1-yl)but-3-en-1-one.
What is the SMILES notation for 1-(3-prop-2-enoxy-5-prop-2-enoyl-1,3,5-triazinan-1-yl)but-3-en-1-one?
The canonical SMILES for 1-(3-prop-2-enoxy-5-prop-2-enoyl-1,3,5-triazinan-1-yl)but-3-en-1-one is C=CCON1CN(C(=O)C=C)CN(C(=O)CC=C)C1.
What is the InChIKey of 1-(3-prop-2-enoxy-5-prop-2-enoyl-1,3,5-triazinan-1-yl)but-3-en-1-one?
The InChIKey is DDSUMHVZCCTHRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-4-7-13(18)15-9-14(12(17)6-3)10-16(11-15)19-8-5-2/h4-6H,1-3,7-11H2.
What are the key properties of 1-(3-prop-2-enoxy-5-prop-2-enoyl-1,3,5-triazinan-1-yl)but-3-en-1-one?
1-(3-prop-2-enoxy-5-prop-2-enoyl-1,3,5-triazinan-1-yl)but-3-en-1-one has a molecular weight of 265.31 g/mol, XLogP of 0.71, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-prop-2-enoxy-5-prop-2-enoyl-1,3,5-triazinan-1-yl)but-3-en-1-one is sourced from PubChem (CID 90350724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).