5-(4,4-dimethylpentan-2-yl)-3H-1,3,4-oxadiazol-2-one

C9H16N2O2 — CID 89273664

IUPAC5-(4,4-dimethylpentan-2-yl)-3H-1,3,4-oxadiazol-2-one
SMILESCC(CC(C)(C)C)c1n[nH]c(=O)o1
InChIInChI=1S/C9H16N2O2/c1-6(5-9(2,3)4)7-10-11-8(12)13-7/h6H,5H2,1-4H3,(H,11,12)
InChIKeySWEQSIDBHKOJRG-UHFFFAOYSA-N
MW184.24 g/mol
LogP1.90
Rot. Bonds2

About 5-(4,4-dimethylpentan-2-yl)-3H-1,3,4-oxadiazol-2-one

5-(4,4-dimethylpentan-2-yl)-3H-1,3,4-oxadiazol-2-one (PubChem CID 89273664) has the molecular formula C9H16N2O2 and a molecular weight of 184.24 g/mol. Its IUPAC name is 5-(4,4-dimethylpentan-2-yl)-3H-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-(4,4-dimethylpentan-2-yl)-3H-1,3,4-oxadiazol-2-one
PubChem CID89273664
Molecular FormulaC9H16N2O2
Molecular Weight184.24 g/mol
Exact Mass184.12
IUPAC Name5-(4,4-dimethylpentan-2-yl)-3H-1,3,4-oxadiazol-2-one
SMILESCC(CC(C)(C)C)c1n[nH]c(=O)o1
InChIInChI=1S/C9H16N2O2/c1-6(5-9(2,3)4)7-10-11-8(12)13-7/h6H,5H2,1-4H3,(H,11,12)
InChIKeySWEQSIDBHKOJRG-UHFFFAOYSA-N
XLogP1.90
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4,4-dimethylpentan-2-yl)-3H-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-(4,4-dimethylpentan-2-yl)-3H-1,3,4-oxadiazol-2-one (CID 89273664) is 5-(4,4-dimethylpentan-2-yl)-3H-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-(4,4-dimethylpentan-2-yl)-3H-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-(4,4-dimethylpentan-2-yl)-3H-1,3,4-oxadiazol-2-one is CC(CC(C)(C)C)c1n[nH]c(=O)o1.
What is the InChIKey of 5-(4,4-dimethylpentan-2-yl)-3H-1,3,4-oxadiazol-2-one?
The InChIKey is SWEQSIDBHKOJRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2/c1-6(5-9(2,3)4)7-10-11-8(12)13-7/h6H,5H2,1-4H3,(H,11,12).
What are the key properties of 5-(4,4-dimethylpentan-2-yl)-3H-1,3,4-oxadiazol-2-one?
5-(4,4-dimethylpentan-2-yl)-3H-1,3,4-oxadiazol-2-one has a molecular weight of 184.24 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,4-dimethylpentan-2-yl)-3H-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 89273664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).