1-(1-ethyl-1-methylpyrrol-1-ium-2-yl)-1,3-diazinane-2,4-dione

C11H16N3O2+ — CID 170703555

IUPAC1-(1-ethyl-1-methylpyrrol-1-ium-2-yl)-1,3-diazinane-2,4-dione
SMILESCC[N+]1(C)C=CC=C1N1CCC(=O)NC1=O
InChIInChI=1S/C11H15N3O2/c1-3-14(2)8-4-5-10(14)13-7-6-9(15)12-11(13)16/h4-5,8H,3,6-7H2,1-2H3/p+1
InChIKeyJLLFUUAWYDZUOE-UHFFFAOYSA-O
MW222.27 g/mol
LogP0.76
Rot. Bonds2

About 1-(1-ethyl-1-methylpyrrol-1-ium-2-yl)-1,3-diazinane-2,4-dione

1-(1-ethyl-1-methylpyrrol-1-ium-2-yl)-1,3-diazinane-2,4-dione (PubChem CID 170703555) has the molecular formula C11H16N3O2+ and a molecular weight of 222.27 g/mol. Its IUPAC name is 1-(1-ethyl-1-methylpyrrol-1-ium-2-yl)-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-(1-ethyl-1-methylpyrrol-1-ium-2-yl)-1,3-diazinane-2,4-dione
PubChem CID170703555
Molecular FormulaC11H16N3O2+
Molecular Weight222.27 g/mol
Exact Mass222.12
IUPAC Name1-(1-ethyl-1-methylpyrrol-1-ium-2-yl)-1,3-diazinane-2,4-dione
SMILESCC[N+]1(C)C=CC=C1N1CCC(=O)NC1=O
InChIInChI=1S/C11H15N3O2/c1-3-14(2)8-4-5-10(14)13-7-6-9(15)12-11(13)16/h4-5,8H,3,6-7H2,1-2H3/p+1
InChIKeyJLLFUUAWYDZUOE-UHFFFAOYSA-O
XLogP0.76
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.27
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

6-[Ethenyl(methyl)amino]-5-methyl-1,3-diazinane-2,4-dione
CID 77439717
1-[(E)-but-2-en-2-yl]-1,3-diazinane-2,4-dione
CID 156707021
1-[(2E)-penta-2,4-dien-2-yl]-1,3-diazinane-2,4-dione
CID 167250267
1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-diazinane-2,4-dione
CID 167250435
ethane;1-[(E)-1-(ethenylamino)but-1-en-2-yl]-1,3-diazinane-2,4-dione
CID 171565175
ethane;1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1,3-diazinane-2,4-dione
CID 171565222
ethane;1-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-1,3-diazinane-2,4-dione
CID 171565229
1-[(E)-1-[[(1Z)-buta-1,3-dienyl]amino]-2-(propan-2-ylideneamino)ethenyl]-1,3-diazinane-2,4-dione
CID 172297302
1-[(E)-1-[[(1Z)-buta-1,3-dienyl]-methylamino]prop-1-enyl]-1,3-diazinane-2,4-dione
CID 174170040
Actinium;1-phenyl-1,3-diazinane-2,4-dione;propane
CID 176713566
1-[(1E)-1-aminobuta-1,3-dien-2-yl]-1,3-diazinane-2,4-dione;ethane;prop-1-ene
CID 177361979
Ethane;1-(8-methyl-1,8a-dihydroimidazo[1,2-a]pyridin-3-yl)-1,3-diazinane-2,4-dione
CID 178017457

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethyl-1-methylpyrrol-1-ium-2-yl)-1,3-diazinane-2,4-dione?
The IUPAC name of 1-(1-ethyl-1-methylpyrrol-1-ium-2-yl)-1,3-diazinane-2,4-dione (CID 170703555) is 1-(1-ethyl-1-methylpyrrol-1-ium-2-yl)-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-(1-ethyl-1-methylpyrrol-1-ium-2-yl)-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-(1-ethyl-1-methylpyrrol-1-ium-2-yl)-1,3-diazinane-2,4-dione is CC[N+]1(C)C=CC=C1N1CCC(=O)NC1=O.
What is the InChIKey of 1-(1-ethyl-1-methylpyrrol-1-ium-2-yl)-1,3-diazinane-2,4-dione?
The InChIKey is JLLFUUAWYDZUOE-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H15N3O2/c1-3-14(2)8-4-5-10(14)13-7-6-9(15)12-11(13)16/h4-5,8H,3,6-7H2,1-2H3/p+1.
What are the key properties of 1-(1-ethyl-1-methylpyrrol-1-ium-2-yl)-1,3-diazinane-2,4-dione?
1-(1-ethyl-1-methylpyrrol-1-ium-2-yl)-1,3-diazinane-2,4-dione has a molecular weight of 222.27 g/mol, XLogP of 0.76, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethyl-1-methylpyrrol-1-ium-2-yl)-1,3-diazinane-2,4-dione is sourced from PubChem (CID 170703555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).