5-pentylidene-1,3-diazinane-2,4,6-trione

C9H12N2O3 — CID 70269711

IUPAC5-pentylidene-1,3-diazinane-2,4,6-trione
SMILESCCCCC=C1C(=O)NC(=O)NC1=O
InChIInChI=1S/C9H12N2O3/c1-2-3-4-5-6-7(12)10-9(14)11-8(6)13/h5H,2-4H2,1H3,(H2,10,11,12,13,14)
InChIKeyMAERNBYPGAOKDB-UHFFFAOYSA-N
MW196.21 g/mol
LogP0.47
Rot. Bonds3

About 5-pentylidene-1,3-diazinane-2,4,6-trione

5-pentylidene-1,3-diazinane-2,4,6-trione (PubChem CID 70269711) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is 5-pentylidene-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-pentylidene-1,3-diazinane-2,4,6-trione
PubChem CID70269711
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Name5-pentylidene-1,3-diazinane-2,4,6-trione
SMILESCCCCC=C1C(=O)NC(=O)NC1=O
InChIInChI=1S/C9H12N2O3/c1-2-3-4-5-6-7(12)10-9(14)11-8(6)13/h5H,2-4H2,1H3,(H2,10,11,12,13,14)
InChIKeyMAERNBYPGAOKDB-UHFFFAOYSA-N
XLogP0.47
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-pentylidene-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-pentylidene-1,3-diazinane-2,4,6-trione (CID 70269711) is 5-pentylidene-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-pentylidene-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-pentylidene-1,3-diazinane-2,4,6-trione is CCCCC=C1C(=O)NC(=O)NC1=O.
What is the InChIKey of 5-pentylidene-1,3-diazinane-2,4,6-trione?
The InChIKey is MAERNBYPGAOKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-2-3-4-5-6-7(12)10-9(14)11-8(6)13/h5H,2-4H2,1H3,(H2,10,11,12,13,14).
What are the key properties of 5-pentylidene-1,3-diazinane-2,4,6-trione?
5-pentylidene-1,3-diazinane-2,4,6-trione has a molecular weight of 196.21 g/mol, XLogP of 0.47, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pentylidene-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 70269711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).