5-pentoxy-3H-1,3,4-oxadiazol-2-one

C7H12N2O3 — CID 67876772

IUPAC5-pentoxy-3H-1,3,4-oxadiazol-2-one
SMILESCCCCCOc1n[nH]c(=O)o1
InChIInChI=1S/C7H12N2O3/c1-2-3-4-5-11-7-9-8-6(10)12-7/h2-5H2,1H3,(H,8,10)
InChIKeyJQSAQVQEOYJNGS-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.93
Rot. Bonds5

About 5-pentoxy-3H-1,3,4-oxadiazol-2-one

5-pentoxy-3H-1,3,4-oxadiazol-2-one (PubChem CID 67876772) has the molecular formula C7H12N2O3 and a molecular weight of 172.18 g/mol. Its IUPAC name is 5-pentoxy-3H-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-pentoxy-3H-1,3,4-oxadiazol-2-one
PubChem CID67876772
Molecular FormulaC7H12N2O3
Molecular Weight172.18 g/mol
Exact Mass172.08
IUPAC Name5-pentoxy-3H-1,3,4-oxadiazol-2-one
SMILESCCCCCOc1n[nH]c(=O)o1
InChIInChI=1S/C7H12N2O3/c1-2-3-4-5-11-7-9-8-6(10)12-7/h2-5H2,1H3,(H,8,10)
InChIKeyJQSAQVQEOYJNGS-UHFFFAOYSA-N
XLogP0.93
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.93
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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Frequently Asked Questions

What is the IUPAC name of 5-pentoxy-3H-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-pentoxy-3H-1,3,4-oxadiazol-2-one (CID 67876772) is 5-pentoxy-3H-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-pentoxy-3H-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-pentoxy-3H-1,3,4-oxadiazol-2-one is CCCCCOc1n[nH]c(=O)o1.
What is the InChIKey of 5-pentoxy-3H-1,3,4-oxadiazol-2-one?
The InChIKey is JQSAQVQEOYJNGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O3/c1-2-3-4-5-11-7-9-8-6(10)12-7/h2-5H2,1H3,(H,8,10).
What are the key properties of 5-pentoxy-3H-1,3,4-oxadiazol-2-one?
5-pentoxy-3H-1,3,4-oxadiazol-2-one has a molecular weight of 172.18 g/mol, XLogP of 0.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pentoxy-3H-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 67876772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).