5-heptyl-1,2,4-oxadiazole-3-carboxylic acid

C10H16N2O3 — CID 63448668

IUPAC5-heptyl-1,2,4-oxadiazole-3-carboxylic acid
SMILESCCCCCCCc1nc(C(=O)O)no1
InChIInChI=1S/C10H16N2O3/c1-2-3-4-5-6-7-8-11-9(10(13)14)12-15-8/h2-7H2,1H3,(H,13,14)
InChIKeyZZEFGYIYPLMGJT-UHFFFAOYSA-N
MW212.25 g/mol
LogP2.28
Rot. Bonds7

About 5-heptyl-1,2,4-oxadiazole-3-carboxylic acid

5-heptyl-1,2,4-oxadiazole-3-carboxylic acid (PubChem CID 63448668) has the molecular formula C10H16N2O3 and a molecular weight of 212.25 g/mol. Its IUPAC name is 5-heptyl-1,2,4-oxadiazole-3-carboxylic acid.

Molecular Properties

Compound Name5-heptyl-1,2,4-oxadiazole-3-carboxylic acid
PubChem CID63448668
Molecular FormulaC10H16N2O3
Molecular Weight212.25 g/mol
Exact Mass212.12
IUPAC Name5-heptyl-1,2,4-oxadiazole-3-carboxylic acid
SMILESCCCCCCCc1nc(C(=O)O)no1
InChIInChI=1S/C10H16N2O3/c1-2-3-4-5-6-7-8-11-9(10(13)14)12-15-8/h2-7H2,1H3,(H,13,14)
InChIKeyZZEFGYIYPLMGJT-UHFFFAOYSA-N
XLogP2.28
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(4-aminopentyl)-1,2,4-oxadiazole-3-carboxylic acid
CID 112631792
5-(2-ethoxyethyl)-1,2,4-oxadiazole-3-carboxylic acid
CID 63382755
N-(5-undecyl-1,2,4-oxadiazol-3-yl)acetamide
CID 101166747
5-(methylaminomethyl)-1,2,4-oxadiazole-3-carboxylic acid
CID 55252728
3-iodo-5-octyl-1,2,4-oxadiazole
CID 112572300
5-[2-(propan-2-ylamino)ethyl]-1,2,4-oxadiazole-3-carboxylic acid
CID 112631921
1-(5-octyl-1,2,4-oxadiazol-3-yl)ethanol
CID 102660835
2-(3-pentyl-1,2,4-oxadiazol-5-yl)acetic acid
CID 70237676
N-[(5-nonyl-1,2,4-oxadiazol-3-yl)methyl]ethanamine
CID 65427563
5-(2-phenylethyl)-1,2,4-oxadiazole-3-carboxylic acid
CID 63383194
2-[(3-nonyl-1,2,4-oxadiazol-5-yl)methyl]prop-2-enoic acid
CID 156545682
3-(5-undecyl-1,2,4-oxadiazol-3-yl)propan-1-amine
CID 65428333

Frequently Asked Questions

What is the IUPAC name of 5-heptyl-1,2,4-oxadiazole-3-carboxylic acid?
The IUPAC name of 5-heptyl-1,2,4-oxadiazole-3-carboxylic acid (CID 63448668) is 5-heptyl-1,2,4-oxadiazole-3-carboxylic acid.
What is the SMILES notation for 5-heptyl-1,2,4-oxadiazole-3-carboxylic acid?
The canonical SMILES for 5-heptyl-1,2,4-oxadiazole-3-carboxylic acid is CCCCCCCc1nc(C(=O)O)no1.
What is the InChIKey of 5-heptyl-1,2,4-oxadiazole-3-carboxylic acid?
The InChIKey is ZZEFGYIYPLMGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O3/c1-2-3-4-5-6-7-8-11-9(10(13)14)12-15-8/h2-7H2,1H3,(H,13,14).
What are the key properties of 5-heptyl-1,2,4-oxadiazole-3-carboxylic acid?
5-heptyl-1,2,4-oxadiazole-3-carboxylic acid has a molecular weight of 212.25 g/mol, XLogP of 2.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-heptyl-1,2,4-oxadiazole-3-carboxylic acid is sourced from PubChem (CID 63448668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).