4,5-dimethyl-3-propan-2-yl-1,2,4-oxadiazol-4-ium

C7H13N2O+ — CID 90752708

IUPAC4,5-dimethyl-3-propan-2-yl-1,2,4-oxadiazol-4-ium
SMILESCc1onc(C(C)C)[n+]1C
InChIInChI=1S/C7H13N2O/c1-5(2)7-8-10-6(3)9(7)4/h5H,1-4H3/q+1
InChIKeySSGQQSXBVFJDOQ-UHFFFAOYSA-N
MW141.19 g/mol
LogP0.93
Rot. Bonds1

About 4,5-dimethyl-3-propan-2-yl-1,2,4-oxadiazol-4-ium

4,5-dimethyl-3-propan-2-yl-1,2,4-oxadiazol-4-ium (PubChem CID 90752708) has the molecular formula C7H13N2O+ and a molecular weight of 141.19 g/mol. Its IUPAC name is 4,5-dimethyl-3-propan-2-yl-1,2,4-oxadiazol-4-ium.

Molecular Properties

Compound Name4,5-dimethyl-3-propan-2-yl-1,2,4-oxadiazol-4-ium
PubChem CID90752708
Molecular FormulaC7H13N2O+
Molecular Weight141.19 g/mol
Exact Mass141.10
IUPAC Name4,5-dimethyl-3-propan-2-yl-1,2,4-oxadiazol-4-ium
SMILESCc1onc(C(C)C)[n+]1C
InChIInChI=1S/C7H13N2O/c1-5(2)7-8-10-6(3)9(7)4/h5H,1-4H3/q+1
InChIKeySSGQQSXBVFJDOQ-UHFFFAOYSA-N
XLogP0.93
TPSA29.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.19
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,4,5-trimethyl-1,2,4-oxadiazol-4-ium
CID 15047681
3-chloro-5-propan-2-yl-1,2,4-oxadiazole
CID 51000283
1,5-dimethyl-2,4,6-tri(propan-2-yl)pyrimidin-1-ium
CID 158083401
2-methyl-3-propan-2-yl-1,2,4-thiadiazol-2-ium
CID 156686426
5-methyl-3-propan-2-yl-1,2,4-oxadiazole
CID 18785175
5-tert-butyl-4-methyl-3-propan-2-yl-1,2-oxazole
CID 89280941
3-(difluoromethyl)-5-propan-2-yl-1,2,4-oxadiazole;ethane
CID 177328062
1-(4-methyl-5-propan-2-yl-1,2-oxazol-3-yl)ethanethiol
CID 123646007
5-methyl-3,4-di(propan-2-yl)-1,2-oxazole
CID 59939672
3-butyl-5-propan-2-yl-1,2,4-oxadiazole
CID 123624408
4-methyl-3-propan-2-yl-1,2,4-thiadiazol-4-ium
CID 156686416
4-iodo-5-methyl-3-propan-2-yl-1,2-oxazole
CID 158552159

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-3-propan-2-yl-1,2,4-oxadiazol-4-ium?
The IUPAC name of 4,5-dimethyl-3-propan-2-yl-1,2,4-oxadiazol-4-ium (CID 90752708) is 4,5-dimethyl-3-propan-2-yl-1,2,4-oxadiazol-4-ium.
What is the SMILES notation for 4,5-dimethyl-3-propan-2-yl-1,2,4-oxadiazol-4-ium?
The canonical SMILES for 4,5-dimethyl-3-propan-2-yl-1,2,4-oxadiazol-4-ium is Cc1onc(C(C)C)[n+]1C.
What is the InChIKey of 4,5-dimethyl-3-propan-2-yl-1,2,4-oxadiazol-4-ium?
The InChIKey is SSGQQSXBVFJDOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N2O/c1-5(2)7-8-10-6(3)9(7)4/h5H,1-4H3/q+1.
What are the key properties of 4,5-dimethyl-3-propan-2-yl-1,2,4-oxadiazol-4-ium?
4,5-dimethyl-3-propan-2-yl-1,2,4-oxadiazol-4-ium has a molecular weight of 141.19 g/mol, XLogP of 0.93, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-3-propan-2-yl-1,2,4-oxadiazol-4-ium is sourced from PubChem (CID 90752708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).