5-(cyclohepten-1-yl)-5-ethyl-1,3-diazinane-2,4,6-trione

C13H18N2O3 — CID 10518

💊View drug profile → heptabarb
IUPAC5-(cyclohepten-1-yl)-5-ethyl-1,3-diazinane-2,4,6-trione
SMILESCCC1(C2=CCCCCC2)C(=O)NC(=O)NC1=O
InChIInChI=1S/C13H18N2O3/c1-2-13(9-7-5-3-4-6-8-9)10(16)14-12(18)15-11(13)17/h7H,2-6,8H2,1H3,(H2,14,15,16,17,18)
InChIKeyPAZQYDJGLKSCSI-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.64
Rot. Bonds2

About 5-(cyclohepten-1-yl)-5-ethyl-1,3-diazinane-2,4,6-trione

5-(cyclohepten-1-yl)-5-ethyl-1,3-diazinane-2,4,6-trione (PubChem CID 10518) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 5-(cyclohepten-1-yl)-5-ethyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-(cyclohepten-1-yl)-5-ethyl-1,3-diazinane-2,4,6-trione
PubChem CID10518
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name5-(cyclohepten-1-yl)-5-ethyl-1,3-diazinane-2,4,6-trione
SMILESCCC1(C2=CCCCCC2)C(=O)NC(=O)NC1=O
InChIInChI=1S/C13H18N2O3/c1-2-13(9-7-5-3-4-6-8-9)10(16)14-12(18)15-11(13)17/h7H,2-6,8H2,1H3,(H2,14,15,16,17,18)
InChIKeyPAZQYDJGLKSCSI-UHFFFAOYSA-N
XLogP1.64
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(cyclohepten-1-yl)-5-ethyl-1,3-diazinane-2,4,6-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Secobarbital
CID 5193
Hexobarbital
CID 3608
Cyclobarbital
CID 5838
Vinbarbital
CID 5284636
Cyclopentobarbital
CID 6454
Reposal
CID 19254
5-((1R)-1-Methylbutyl)-5-(2-propen-1-yl)-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 31143
5-((1S)-1-Methylbutyl)-5-(2-propen-1-yl)-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 30019
2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-butyl-5-(2-propenyl)-
CID 48522
5-(2-Cyclohexylideneethyl)-5-ethyl-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 30964
(S)-Hexobarbital
CID 7036944
8,9-Dimethyl-2,4-diazaspiro[5.5]undec-8-ene-1,3,5-trione
CID 274683

Frequently Asked Questions

What is the IUPAC name of 5-(cyclohepten-1-yl)-5-ethyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-(cyclohepten-1-yl)-5-ethyl-1,3-diazinane-2,4,6-trione (CID 10518) is 5-(cyclohepten-1-yl)-5-ethyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-(cyclohepten-1-yl)-5-ethyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-(cyclohepten-1-yl)-5-ethyl-1,3-diazinane-2,4,6-trione is CCC1(C2=CCCCCC2)C(=O)NC(=O)NC1=O.
What is the InChIKey of 5-(cyclohepten-1-yl)-5-ethyl-1,3-diazinane-2,4,6-trione?
The InChIKey is PAZQYDJGLKSCSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-2-13(9-7-5-3-4-6-8-9)10(16)14-12(18)15-11(13)17/h7H,2-6,8H2,1H3,(H2,14,15,16,17,18).
What are the key properties of 5-(cyclohepten-1-yl)-5-ethyl-1,3-diazinane-2,4,6-trione?
5-(cyclohepten-1-yl)-5-ethyl-1,3-diazinane-2,4,6-trione has a molecular weight of 250.30 g/mol, XLogP of 1.64, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclohepten-1-yl)-5-ethyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 10518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).