1-[2,3-bis(2-methylprop-2-enoyl)triazinan-1-yl]-2-methylprop-2-en-1-one

C15H21N3O3 — CID 19887674

IUPAC1-[2,3-bis(2-methylprop-2-enoyl)triazinan-1-yl]-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)N1CCCN(C(=O)C(=C)C)N1C(=O)C(=C)C
InChIInChI=1S/C15H21N3O3/c1-10(2)13(19)16-8-7-9-17(14(20)11(3)4)18(16)15(21)12(5)6/h1,3,5,7-9H2,2,4,6H3
InChIKeyPVJBNRYFHXPDTF-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.43
Rot. Bonds3

About 1-[2,3-bis(2-methylprop-2-enoyl)triazinan-1-yl]-2-methylprop-2-en-1-one

1-[2,3-bis(2-methylprop-2-enoyl)triazinan-1-yl]-2-methylprop-2-en-1-one (PubChem CID 19887674) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 1-[2,3-bis(2-methylprop-2-enoyl)triazinan-1-yl]-2-methylprop-2-en-1-one.

Molecular Properties

Compound Name1-[2,3-bis(2-methylprop-2-enoyl)triazinan-1-yl]-2-methylprop-2-en-1-one
PubChem CID19887674
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name1-[2,3-bis(2-methylprop-2-enoyl)triazinan-1-yl]-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)N1CCCN(C(=O)C(=C)C)N1C(=O)C(=C)C
InChIInChI=1S/C15H21N3O3/c1-10(2)13(19)16-8-7-9-17(14(20)11(3)4)18(16)15(21)12(5)6/h1,3,5,7-9H2,2,4,6H3
InChIKeyPVJBNRYFHXPDTF-UHFFFAOYSA-N
XLogP1.43
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-[10-(2-methylprop-2-enoyl)-1,8,9,10-tetrazabicyclo[6.1.1]decan-9-yl]prop-2-en-1-one
CID 139706968
1-(azepan-1-yl)-2-methylprop-2-en-1-one
CID 22146478
2-methyl-1-[(2S)-2-methylpyrrolidin-1-yl]prop-2-en-1-one
CID 89291831
1-(4-acetylpiperazin-1-yl)-2-methylprop-2-en-1-one
CID 130117794
3-methyl-1-pyrrolidin-1-ylbut-3-ene-1,2-dione
CID 71318871
4-(2-methylprop-2-enoyl)piperazine-1-carbonyl chloride
CID 19349359
1-(2-acetyldiazepan-1-yl)ethanone
CID 100999949
1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylprop-2-en-1-one
CID 14282319
1-[(2S)-2-ethenylpyrrolidin-1-yl]-2-methylprop-2-en-1-one
CID 102330307
1-(azetidin-1-yl)ethanone
CID 14061673
cyclohexane;2-methylprop-2-enoic acid
CID 66795649
1-(3-aminopiperidin-1-yl)-2-methylprop-2-en-1-one
CID 123753405

Frequently Asked Questions

What is the IUPAC name of 1-[2,3-bis(2-methylprop-2-enoyl)triazinan-1-yl]-2-methylprop-2-en-1-one?
The IUPAC name of 1-[2,3-bis(2-methylprop-2-enoyl)triazinan-1-yl]-2-methylprop-2-en-1-one (CID 19887674) is 1-[2,3-bis(2-methylprop-2-enoyl)triazinan-1-yl]-2-methylprop-2-en-1-one.
What is the SMILES notation for 1-[2,3-bis(2-methylprop-2-enoyl)triazinan-1-yl]-2-methylprop-2-en-1-one?
The canonical SMILES for 1-[2,3-bis(2-methylprop-2-enoyl)triazinan-1-yl]-2-methylprop-2-en-1-one is C=C(C)C(=O)N1CCCN(C(=O)C(=C)C)N1C(=O)C(=C)C.
What is the InChIKey of 1-[2,3-bis(2-methylprop-2-enoyl)triazinan-1-yl]-2-methylprop-2-en-1-one?
The InChIKey is PVJBNRYFHXPDTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-10(2)13(19)16-8-7-9-17(14(20)11(3)4)18(16)15(21)12(5)6/h1,3,5,7-9H2,2,4,6H3.
What are the key properties of 1-[2,3-bis(2-methylprop-2-enoyl)triazinan-1-yl]-2-methylprop-2-en-1-one?
1-[2,3-bis(2-methylprop-2-enoyl)triazinan-1-yl]-2-methylprop-2-en-1-one has a molecular weight of 291.35 g/mol, XLogP of 1.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,3-bis(2-methylprop-2-enoyl)triazinan-1-yl]-2-methylprop-2-en-1-one is sourced from PubChem (CID 19887674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).