1-but-2-enyl-3,5-dimethyl-1,3,5-triazinane-2,4,6-trione

C9H13N3O3 — CID 174837120

IUPAC1-but-2-enyl-3,5-dimethyl-1,3,5-triazinane-2,4,6-trione
SMILESCC=CCn1c(=O)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C9H13N3O3/c1-4-5-6-12-8(14)10(2)7(13)11(3)9(12)15/h4-5H,6H2,1-3H3
InChIKeyMAJQIFYJTCMIQR-UHFFFAOYSA-N
MW211.22 g/mol
LogP-1.18
Rot. Bonds2

About 1-but-2-enyl-3,5-dimethyl-1,3,5-triazinane-2,4,6-trione

1-but-2-enyl-3,5-dimethyl-1,3,5-triazinane-2,4,6-trione (PubChem CID 174837120) has the molecular formula C9H13N3O3 and a molecular weight of 211.22 g/mol. Its IUPAC name is 1-but-2-enyl-3,5-dimethyl-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-but-2-enyl-3,5-dimethyl-1,3,5-triazinane-2,4,6-trione
PubChem CID174837120
Molecular FormulaC9H13N3O3
Molecular Weight211.22 g/mol
Exact Mass211.10
IUPAC Name1-but-2-enyl-3,5-dimethyl-1,3,5-triazinane-2,4,6-trione
SMILESCC=CCn1c(=O)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C9H13N3O3/c1-4-5-6-12-8(14)10(2)7(13)11(3)9(12)15/h4-5H,6H2,1-3H3
InChIKeyMAJQIFYJTCMIQR-UHFFFAOYSA-N
XLogP-1.18
TPSA66.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 5-1.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-but-2-enyl-3,5-dimethyl-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-but-2-enyl-3,5-dimethyl-1,3,5-triazinane-2,4,6-trione (CID 174837120) is 1-but-2-enyl-3,5-dimethyl-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-but-2-enyl-3,5-dimethyl-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-but-2-enyl-3,5-dimethyl-1,3,5-triazinane-2,4,6-trione is CC=CCn1c(=O)n(C)c(=O)n(C)c1=O.
What is the InChIKey of 1-but-2-enyl-3,5-dimethyl-1,3,5-triazinane-2,4,6-trione?
The InChIKey is MAJQIFYJTCMIQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3/c1-4-5-6-12-8(14)10(2)7(13)11(3)9(12)15/h4-5H,6H2,1-3H3.
What are the key properties of 1-but-2-enyl-3,5-dimethyl-1,3,5-triazinane-2,4,6-trione?
1-but-2-enyl-3,5-dimethyl-1,3,5-triazinane-2,4,6-trione has a molecular weight of 211.22 g/mol, XLogP of -1.18, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-2-enyl-3,5-dimethyl-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 174837120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).