1-[(1E)-1-aminobuta-1,3-dien-2-yl]-1,3-diazinane-2,4-dione

C8H11N3O2 — CID 177361980

IUPAC1-[(1E)-1-aminobuta-1,3-dien-2-yl]-1,3-diazinane-2,4-dione
SMILESC=C/C(=C\N)N1CCC(=O)NC1=O
InChIInChI=1S/C8H11N3O2/c1-2-6(5-9)11-4-3-7(12)10-8(11)13/h2,5H,1,3-4,9H2,(H,10,12,13)/b6-5+
InChIKeyHPIPFTOKIJTPGV-AATRIKPKSA-N
MW181.19 g/mol
LogP-0.09
Rot. Bonds2

About 1-[(1E)-1-aminobuta-1,3-dien-2-yl]-1,3-diazinane-2,4-dione

1-[(1E)-1-aminobuta-1,3-dien-2-yl]-1,3-diazinane-2,4-dione (PubChem CID 177361980) has the molecular formula C8H11N3O2 and a molecular weight of 181.19 g/mol. Its IUPAC name is 1-[(1E)-1-aminobuta-1,3-dien-2-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-[(1E)-1-aminobuta-1,3-dien-2-yl]-1,3-diazinane-2,4-dione
PubChem CID177361980
Molecular FormulaC8H11N3O2
Molecular Weight181.19 g/mol
Exact Mass181.09
IUPAC Name1-[(1E)-1-aminobuta-1,3-dien-2-yl]-1,3-diazinane-2,4-dione
SMILESC=C/C(=C\N)N1CCC(=O)NC1=O
InChIInChI=1S/C8H11N3O2/c1-2-6(5-9)11-4-3-7(12)10-8(11)13/h2,5H,1,3-4,9H2,(H,10,12,13)/b6-5+
InChIKeyHPIPFTOKIJTPGV-AATRIKPKSA-N
XLogP-0.09
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(prop-2-en-1-yl)pyrimidine-2,4,6(1H,3H,5H)-trione
CID 250714
1,9a-Dihydropyrido[1,2-a]pyrimidine-2,4-dione
CID 351417
1-[(3Z)-4-fluoropenta-1,3-dien-3-yl]-1,3-diazinane-2,4-dione
CID 144982590
2,3-Dihydro-1H-pyrido[1,2-a]pyrimidin-4(9aH)-one
CID 54218141
1,2,3,6-Tetrahydro-4H-pyrido[1,2-a]pyrimidin-4-one
CID 70042605
1-Allylhexahydropyrimidine-2,4-dione
CID 78177828
3-Ethenyl-1,3-diazinane-2,4-dione
CID 153909219
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
1-(6-oxo-1H-pyridin-3-yl)-1,3-diazinane-2,4-dione
CID 169831203
1-(1-Ethyl-1-methylpyrrol-1-ium-2-yl)-1,3-diazinane-2,4-dione
CID 170703555

Frequently Asked Questions

What is the IUPAC name of 1-[(1E)-1-aminobuta-1,3-dien-2-yl]-1,3-diazinane-2,4-dione?
The IUPAC name of 1-[(1E)-1-aminobuta-1,3-dien-2-yl]-1,3-diazinane-2,4-dione (CID 177361980) is 1-[(1E)-1-aminobuta-1,3-dien-2-yl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-[(1E)-1-aminobuta-1,3-dien-2-yl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-[(1E)-1-aminobuta-1,3-dien-2-yl]-1,3-diazinane-2,4-dione is C=C/C(=C\N)N1CCC(=O)NC1=O.
What is the InChIKey of 1-[(1E)-1-aminobuta-1,3-dien-2-yl]-1,3-diazinane-2,4-dione?
The InChIKey is HPIPFTOKIJTPGV-AATRIKPKSA-N. The full InChI is InChI=1S/C8H11N3O2/c1-2-6(5-9)11-4-3-7(12)10-8(11)13/h2,5H,1,3-4,9H2,(H,10,12,13)/b6-5+.
What are the key properties of 1-[(1E)-1-aminobuta-1,3-dien-2-yl]-1,3-diazinane-2,4-dione?
1-[(1E)-1-aminobuta-1,3-dien-2-yl]-1,3-diazinane-2,4-dione has a molecular weight of 181.19 g/mol, XLogP of -0.09, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1E)-1-aminobuta-1,3-dien-2-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 177361980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).