5-[2-(cyanomethyl)-2-methylbutyl]-1,2,4-oxadiazole-3-carboxylic acid

C10H13N3O3 — CID 106526618

IUPAC5-[2-(cyanomethyl)-2-methylbutyl]-1,2,4-oxadiazole-3-carboxylic acid
SMILESCCC(C)(CC#N)Cc1nc(C(=O)O)no1
InChIInChI=1S/C10H13N3O3/c1-3-10(2,4-5-11)6-7-12-8(9(14)15)13-16-7/h3-4,6H2,1-2H3,(H,14,15)
InChIKeyQHTXIBJBNDCEGK-UHFFFAOYSA-N
MW223.23 g/mol
LogP1.64
Rot. Bonds5

About 5-[2-(cyanomethyl)-2-methylbutyl]-1,2,4-oxadiazole-3-carboxylic acid

5-[2-(cyanomethyl)-2-methylbutyl]-1,2,4-oxadiazole-3-carboxylic acid (PubChem CID 106526618) has the molecular formula C10H13N3O3 and a molecular weight of 223.23 g/mol. Its IUPAC name is 5-[2-(cyanomethyl)-2-methylbutyl]-1,2,4-oxadiazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-(cyanomethyl)-2-methylbutyl]-1,2,4-oxadiazole-3-carboxylic acid
PubChem CID106526618
Molecular FormulaC10H13N3O3
Molecular Weight223.23 g/mol
Exact Mass223.10
IUPAC Name5-[2-(cyanomethyl)-2-methylbutyl]-1,2,4-oxadiazole-3-carboxylic acid
SMILESCCC(C)(CC#N)Cc1nc(C(=O)O)no1
InChIInChI=1S/C10H13N3O3/c1-3-10(2,4-5-11)6-7-12-8(9(14)15)13-16-7/h3-4,6H2,1-2H3,(H,14,15)
InChIKeyQHTXIBJBNDCEGK-UHFFFAOYSA-N
XLogP1.64
TPSA100.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-3-methylpentanenitrile
CID 106525835
3-methyl-3-[(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)methyl]pentanenitrile
CID 106527590
3-[(3-cyclobutyl-1,2,4-oxadiazol-5-yl)methyl]-3-methylpentanenitrile
CID 106525266
3-[[3-[(4-hydroxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-3-methylpentanenitrile
CID 106523598
3-[[3-(3-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylpentanenitrile
CID 107922321
3-[[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylpentanenitrile
CID 106527319
3-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylpentanenitrile
CID 106523946
3-[[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylpentanenitrile
CID 106524398
3-methyl-3-[[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]pentanenitrile
CID 106524410
5-(methylaminomethyl)-1,2,4-oxadiazole-3-carboxylic acid
CID 55252728
5-[(2-methylpropan-2-yl)oxymethyl]-1,2,4-oxadiazole-3-carboxylic acid
CID 112603813
5-(1-amino-2-methylbutan-2-yl)-1,2,4-oxadiazole-3-carboxylic acid
CID 112631791

Frequently Asked Questions

What is the IUPAC name of 5-[2-(cyanomethyl)-2-methylbutyl]-1,2,4-oxadiazole-3-carboxylic acid?
The IUPAC name of 5-[2-(cyanomethyl)-2-methylbutyl]-1,2,4-oxadiazole-3-carboxylic acid (CID 106526618) is 5-[2-(cyanomethyl)-2-methylbutyl]-1,2,4-oxadiazole-3-carboxylic acid.
What is the SMILES notation for 5-[2-(cyanomethyl)-2-methylbutyl]-1,2,4-oxadiazole-3-carboxylic acid?
The canonical SMILES for 5-[2-(cyanomethyl)-2-methylbutyl]-1,2,4-oxadiazole-3-carboxylic acid is CCC(C)(CC#N)Cc1nc(C(=O)O)no1.
What is the InChIKey of 5-[2-(cyanomethyl)-2-methylbutyl]-1,2,4-oxadiazole-3-carboxylic acid?
The InChIKey is QHTXIBJBNDCEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O3/c1-3-10(2,4-5-11)6-7-12-8(9(14)15)13-16-7/h3-4,6H2,1-2H3,(H,14,15).
What are the key properties of 5-[2-(cyanomethyl)-2-methylbutyl]-1,2,4-oxadiazole-3-carboxylic acid?
5-[2-(cyanomethyl)-2-methylbutyl]-1,2,4-oxadiazole-3-carboxylic acid has a molecular weight of 223.23 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(cyanomethyl)-2-methylbutyl]-1,2,4-oxadiazole-3-carboxylic acid is sourced from PubChem (CID 106526618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).