5-hexan-2-yl-1,2,4-oxadiazole-3-carboxylic acid

C9H14N2O3 — CID 165484826

IUPAC5-hexan-2-yl-1,2,4-oxadiazole-3-carboxylic acid
SMILESCCCCC(C)c1nc(C(=O)O)no1
InChIInChI=1S/C9H14N2O3/c1-3-4-5-6(2)8-10-7(9(12)13)11-14-8/h6H,3-5H2,1-2H3,(H,12,13)
InChIKeyRYRSTPUSEJZSMD-UHFFFAOYSA-N
MW198.22 g/mol
LogP2.06
Rot. Bonds5

About 5-hexan-2-yl-1,2,4-oxadiazole-3-carboxylic acid

5-hexan-2-yl-1,2,4-oxadiazole-3-carboxylic acid (PubChem CID 165484826) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is 5-hexan-2-yl-1,2,4-oxadiazole-3-carboxylic acid.

Molecular Properties

Compound Name5-hexan-2-yl-1,2,4-oxadiazole-3-carboxylic acid
PubChem CID165484826
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Name5-hexan-2-yl-1,2,4-oxadiazole-3-carboxylic acid
SMILESCCCCC(C)c1nc(C(=O)O)no1
InChIInChI=1S/C9H14N2O3/c1-3-4-5-6(2)8-10-7(9(12)13)11-14-8/h6H,3-5H2,1-2H3,(H,12,13)
InChIKeyRYRSTPUSEJZSMD-UHFFFAOYSA-N
XLogP2.06
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-hexan-2-yl-1,2,4-oxadiazole-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(5-aminopentan-2-yl)-1,2,4-oxadiazole-3-carboxylic acid
CID 104685963
2-[(2S)-hexan-2-yl]-1,3-oxazole-4-carboxylic acid
CID 162015662
5-(2-amino-1-hydroxyethyl)-1,2,4-oxadiazole-3-carboxylic acid
CID 112631895
5-[(2S)-hexan-2-yl]-3-[(E)-1-(2-methylphenyl)prop-1-enyl]-1,2,4-oxadiazole
CID 145056506
5-heptyl-1,2,4-oxadiazole-3-carboxylic acid
CID 63448668
5-(1-aminopentyl)-N-methyl-1,2,4-oxadiazole-3-carboxamide
CID 102790410
ethyl 5-(4-methoxybutan-2-yl)-1,2,4-oxadiazole-3-carboxylate
CID 165485135
2-hexan-2-yl-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid
CID 114247148
5-(4-aminopentyl)-1,2,4-oxadiazole-3-carboxylic acid
CID 112631792
5-(4-butoxyphenyl)-1,2,4-oxadiazole-3-carboxylic acid
CID 63448625
6-(3-propyl-1,2,4-oxadiazol-5-yl)heptan-2-amine
CID 65285729
2-[(2R)-hexan-2-yl]-1,3-oxazole-4-carboxylic acid;2-[(2S)-hexan-2-yl]-1,3-oxazole-4-carboxylic acid;2-[(2R)-3-methylpentan-2-yl]-1,3-oxazole-4-carboxylic acid;2-[(2S)-3-methylpentan-2-yl]-1,3-oxazole-4-carboxylic acid;bis(2-propan-2-yl-1,3-oxazole-4-carboxylic acid)
CID 162015663

Frequently Asked Questions

What is the IUPAC name of 5-hexan-2-yl-1,2,4-oxadiazole-3-carboxylic acid?
The IUPAC name of 5-hexan-2-yl-1,2,4-oxadiazole-3-carboxylic acid (CID 165484826) is 5-hexan-2-yl-1,2,4-oxadiazole-3-carboxylic acid.
What is the SMILES notation for 5-hexan-2-yl-1,2,4-oxadiazole-3-carboxylic acid?
The canonical SMILES for 5-hexan-2-yl-1,2,4-oxadiazole-3-carboxylic acid is CCCCC(C)c1nc(C(=O)O)no1.
What is the InChIKey of 5-hexan-2-yl-1,2,4-oxadiazole-3-carboxylic acid?
The InChIKey is RYRSTPUSEJZSMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-3-4-5-6(2)8-10-7(9(12)13)11-14-8/h6H,3-5H2,1-2H3,(H,12,13).
What are the key properties of 5-hexan-2-yl-1,2,4-oxadiazole-3-carboxylic acid?
5-hexan-2-yl-1,2,4-oxadiazole-3-carboxylic acid has a molecular weight of 198.22 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexan-2-yl-1,2,4-oxadiazole-3-carboxylic acid is sourced from PubChem (CID 165484826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).