1-pentyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione

C12H18N2O3 — CID 89396634

IUPAC1-pentyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
SMILESC=CCC1C(=O)NC(=O)N(CCCCC)C1=O
InChIInChI=1S/C12H18N2O3/c1-3-5-6-8-14-11(16)9(7-4-2)10(15)13-12(14)17/h4,9H,2-3,5-8H2,1H3,(H,13,15,17)
InChIKeyVTNKFZNVRQYSIK-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.45
Rot. Bonds6

About 1-pentyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione

1-pentyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione (PubChem CID 89396634) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 1-pentyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-pentyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
PubChem CID89396634
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name1-pentyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
SMILESC=CCC1C(=O)NC(=O)N(CCCCC)C1=O
InChIInChI=1S/C12H18N2O3/c1-3-5-6-8-14-11(16)9(7-4-2)10(15)13-12(14)17/h4,9H,2-3,5-8H2,1H3,(H,13,15,17)
InChIKeyVTNKFZNVRQYSIK-UHFFFAOYSA-N
XLogP1.45
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-pentyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-pentyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione (CID 89396634) is 1-pentyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-pentyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-pentyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione is C=CCC1C(=O)NC(=O)N(CCCCC)C1=O.
What is the InChIKey of 1-pentyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The InChIKey is VTNKFZNVRQYSIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-3-5-6-8-14-11(16)9(7-4-2)10(15)13-12(14)17/h4,9H,2-3,5-8H2,1H3,(H,13,15,17).
What are the key properties of 1-pentyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione?
1-pentyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione has a molecular weight of 238.29 g/mol, XLogP of 1.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 89396634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).