1-(2-bicyclo[2.2.1]heptanylmethyl)-1,3-diazinane-2,4,6-trione

C12H16N2O3 — CID 112598016

IUPAC1-(2-bicyclo[2.2.1]heptanylmethyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1CC(=O)N(CC2CC3CCC2C3)C(=O)N1
InChIInChI=1S/C12H16N2O3/c15-10-5-11(16)14(12(17)13-10)6-9-4-7-1-2-8(9)3-7/h7-9H,1-6H2,(H,13,15,17)
InChIKeyNLLBJKFZJWQATP-UHFFFAOYSA-N
MW236.27 g/mol
LogP0.89
Rot. Bonds2

About 1-(2-bicyclo[2.2.1]heptanylmethyl)-1,3-diazinane-2,4,6-trione

1-(2-bicyclo[2.2.1]heptanylmethyl)-1,3-diazinane-2,4,6-trione (PubChem CID 112598016) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]heptanylmethyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]heptanylmethyl)-1,3-diazinane-2,4,6-trione
PubChem CID112598016
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name1-(2-bicyclo[2.2.1]heptanylmethyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1CC(=O)N(CC2CC3CCC2C3)C(=O)N1
InChIInChI=1S/C12H16N2O3/c15-10-5-11(16)14(12(17)13-10)6-9-4-7-1-2-8(9)3-7/h7-9H,1-6H2,(H,13,15,17)
InChIKeyNLLBJKFZJWQATP-UHFFFAOYSA-N
XLogP0.89
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl]pyrrolidine-2,5-dione
CID 98186318
3-(2-bicyclo[2.2.1]heptanylmethyl)-2-ethylimidazolidin-4-one
CID 83257279
1-(2-bicyclo[2.2.1]heptanylmethyl)piperidine-2,4-dione
CID 79515455
6-(2-bicyclo[2.2.1]heptanylmethyl)-5-cyclopentyl-4,6-diazaspiro[2.4]heptan-7-one
CID 83263190
1-(cyclohex-3-en-1-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 112597883
1-(2-bicyclo[2.2.1]heptanylmethyl)-6-(2-methylpropyl)piperazine-2,5-dione
CID 79551080
3-(2-bicyclo[2.2.1]heptanylmethyl)-2-ethyl-5-propylimidazolidin-4-one
CID 83256941
1-(2-bicyclo[2.2.1]heptanylmethyl)pyrimidin-2-one
CID 116618396
1-[2-[cyclopropyl(methyl)amino]ethyl]-1,3-diazinane-2,4,6-trione
CID 112597993
1-(2-bicyclo[2.2.1]heptanylmethyl)-4,7-difluoroindole-2,3-dione
CID 83206691
3-(2-bicyclo[2.2.1]heptanylmethyl)-5-ethyl-2-propylimidazolidin-4-one
CID 83256940
3-[1-(2-bicyclo[2.2.1]heptanylmethyl)-2,5-dioxopyrrolidin-3-yl]-1-ethylpyrrolidine-2,5-dione;1-(2-bicyclo[2.2.1]heptanylmethyl)pyrrole-2,5-dione;1-ethylpyrrole-2,5-dione
CID 157390306

Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]heptanylmethyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-(2-bicyclo[2.2.1]heptanylmethyl)-1,3-diazinane-2,4,6-trione (CID 112598016) is 1-(2-bicyclo[2.2.1]heptanylmethyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]heptanylmethyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-(2-bicyclo[2.2.1]heptanylmethyl)-1,3-diazinane-2,4,6-trione is O=C1CC(=O)N(CC2CC3CCC2C3)C(=O)N1.
What is the InChIKey of 1-(2-bicyclo[2.2.1]heptanylmethyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is NLLBJKFZJWQATP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c15-10-5-11(16)14(12(17)13-10)6-9-4-7-1-2-8(9)3-7/h7-9H,1-6H2,(H,13,15,17).
What are the key properties of 1-(2-bicyclo[2.2.1]heptanylmethyl)-1,3-diazinane-2,4,6-trione?
1-(2-bicyclo[2.2.1]heptanylmethyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 236.27 g/mol, XLogP of 0.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]heptanylmethyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 112598016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).