6-methyl-3,5-di(propan-2-yl)-1,3,5-oxadiazin-5-ium-2,4-dione

C10H17N2O3+ — CID 134916968

IUPAC6-methyl-3,5-di(propan-2-yl)-1,3,5-oxadiazin-5-ium-2,4-dione
SMILESCc1oc(=O)n(C(C)C)c(=O)[n+]1C(C)C
InChIInChI=1S/C10H17N2O3/c1-6(2)11-8(5)15-10(14)12(7(3)4)9(11)13/h6-7H,1-5H3/q+1
InChIKeySSHULOYNPNFGSI-UHFFFAOYSA-N
MW213.26 g/mol
LogP0.56
Rot. Bonds2

About 6-methyl-3,5-di(propan-2-yl)-1,3,5-oxadiazin-5-ium-2,4-dione

6-methyl-3,5-di(propan-2-yl)-1,3,5-oxadiazin-5-ium-2,4-dione (PubChem CID 134916968) has the molecular formula C10H17N2O3+ and a molecular weight of 213.26 g/mol. Its IUPAC name is 6-methyl-3,5-di(propan-2-yl)-1,3,5-oxadiazin-5-ium-2,4-dione.

Molecular Properties

Compound Name6-methyl-3,5-di(propan-2-yl)-1,3,5-oxadiazin-5-ium-2,4-dione
PubChem CID134916968
Molecular FormulaC10H17N2O3+
Molecular Weight213.26 g/mol
Exact Mass213.12
IUPAC Name6-methyl-3,5-di(propan-2-yl)-1,3,5-oxadiazin-5-ium-2,4-dione
SMILESCc1oc(=O)n(C(C)C)c(=O)[n+]1C(C)C
InChIInChI=1S/C10H17N2O3/c1-6(2)11-8(5)15-10(14)12(7(3)4)9(11)13/h6-7H,1-5H3/q+1
InChIKeySSHULOYNPNFGSI-UHFFFAOYSA-N
XLogP0.56
TPSA56.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-3,5-di(propan-2-yl)-1,3,5-oxadiazin-5-ium-2,4-dione?
The IUPAC name of 6-methyl-3,5-di(propan-2-yl)-1,3,5-oxadiazin-5-ium-2,4-dione (CID 134916968) is 6-methyl-3,5-di(propan-2-yl)-1,3,5-oxadiazin-5-ium-2,4-dione.
What is the SMILES notation for 6-methyl-3,5-di(propan-2-yl)-1,3,5-oxadiazin-5-ium-2,4-dione?
The canonical SMILES for 6-methyl-3,5-di(propan-2-yl)-1,3,5-oxadiazin-5-ium-2,4-dione is Cc1oc(=O)n(C(C)C)c(=O)[n+]1C(C)C.
What is the InChIKey of 6-methyl-3,5-di(propan-2-yl)-1,3,5-oxadiazin-5-ium-2,4-dione?
The InChIKey is SSHULOYNPNFGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N2O3/c1-6(2)11-8(5)15-10(14)12(7(3)4)9(11)13/h6-7H,1-5H3/q+1.
What are the key properties of 6-methyl-3,5-di(propan-2-yl)-1,3,5-oxadiazin-5-ium-2,4-dione?
6-methyl-3,5-di(propan-2-yl)-1,3,5-oxadiazin-5-ium-2,4-dione has a molecular weight of 213.26 g/mol, XLogP of 0.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3,5-di(propan-2-yl)-1,3,5-oxadiazin-5-ium-2,4-dione is sourced from PubChem (CID 134916968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).