5-(2,3,3-trimethylbutyl)-1,3,4-oxadiazole-2-carboxylic acid

C10H16N2O3 — CID 112619564

IUPAC5-(2,3,3-trimethylbutyl)-1,3,4-oxadiazole-2-carboxylic acid
SMILESCC(Cc1nnc(C(=O)O)o1)C(C)(C)C
InChIInChI=1S/C10H16N2O3/c1-6(10(2,3)4)5-7-11-12-8(15-7)9(13)14/h6H,5H2,1-4H3,(H,13,14)
InChIKeyNFSMKPSAVJMLLX-UHFFFAOYSA-N
MW212.25 g/mol
LogP1.99
Rot. Bonds3

About 5-(2,3,3-trimethylbutyl)-1,3,4-oxadiazole-2-carboxylic acid

5-(2,3,3-trimethylbutyl)-1,3,4-oxadiazole-2-carboxylic acid (PubChem CID 112619564) has the molecular formula C10H16N2O3 and a molecular weight of 212.25 g/mol. Its IUPAC name is 5-(2,3,3-trimethylbutyl)-1,3,4-oxadiazole-2-carboxylic acid.

Molecular Properties

Compound Name5-(2,3,3-trimethylbutyl)-1,3,4-oxadiazole-2-carboxylic acid
PubChem CID112619564
Molecular FormulaC10H16N2O3
Molecular Weight212.25 g/mol
Exact Mass212.12
IUPAC Name5-(2,3,3-trimethylbutyl)-1,3,4-oxadiazole-2-carboxylic acid
SMILESCC(Cc1nnc(C(=O)O)o1)C(C)(C)C
InChIInChI=1S/C10H16N2O3/c1-6(10(2,3)4)5-7-11-12-8(15-7)9(13)14/h6H,5H2,1-4H3,(H,13,14)
InChIKeyNFSMKPSAVJMLLX-UHFFFAOYSA-N
XLogP1.99
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2,3,3-trimethylbutyl)-1,3,4-oxadiazole-2-carboxylic acid?
The IUPAC name of 5-(2,3,3-trimethylbutyl)-1,3,4-oxadiazole-2-carboxylic acid (CID 112619564) is 5-(2,3,3-trimethylbutyl)-1,3,4-oxadiazole-2-carboxylic acid.
What is the SMILES notation for 5-(2,3,3-trimethylbutyl)-1,3,4-oxadiazole-2-carboxylic acid?
The canonical SMILES for 5-(2,3,3-trimethylbutyl)-1,3,4-oxadiazole-2-carboxylic acid is CC(Cc1nnc(C(=O)O)o1)C(C)(C)C.
What is the InChIKey of 5-(2,3,3-trimethylbutyl)-1,3,4-oxadiazole-2-carboxylic acid?
The InChIKey is NFSMKPSAVJMLLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O3/c1-6(10(2,3)4)5-7-11-12-8(15-7)9(13)14/h6H,5H2,1-4H3,(H,13,14).
What are the key properties of 5-(2,3,3-trimethylbutyl)-1,3,4-oxadiazole-2-carboxylic acid?
5-(2,3,3-trimethylbutyl)-1,3,4-oxadiazole-2-carboxylic acid has a molecular weight of 212.25 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3,3-trimethylbutyl)-1,3,4-oxadiazole-2-carboxylic acid is sourced from PubChem (CID 112619564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).