3-cyclohepta-2,4,6-trien-1-yl-4H-1,2,4-oxadiazol-5-one

C9H8N2O2 — CID 143886596

IUPAC3-cyclohepta-2,4,6-trien-1-yl-4H-1,2,4-oxadiazol-5-one
SMILESO=c1[nH]c(C2C=CC=CC=C2)no1
InChIInChI=1S/C9H8N2O2/c12-9-10-8(11-13-9)7-5-3-1-2-4-6-7/h1-7H,(H,10,11,12)
InChIKeyKESUXFSSXSMBMS-UHFFFAOYSA-N
MW176.17 g/mol
LogP1.13
Rot. Bonds1

About 3-cyclohepta-2,4,6-trien-1-yl-4H-1,2,4-oxadiazol-5-one

3-cyclohepta-2,4,6-trien-1-yl-4H-1,2,4-oxadiazol-5-one (PubChem CID 143886596) has the molecular formula C9H8N2O2 and a molecular weight of 176.17 g/mol. Its IUPAC name is 3-cyclohepta-2,4,6-trien-1-yl-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-cyclohepta-2,4,6-trien-1-yl-4H-1,2,4-oxadiazol-5-one
PubChem CID143886596
Molecular FormulaC9H8N2O2
Molecular Weight176.17 g/mol
Exact Mass176.06
IUPAC Name3-cyclohepta-2,4,6-trien-1-yl-4H-1,2,4-oxadiazol-5-one
SMILESO=c1[nH]c(C2C=CC=CC=C2)no1
InChIInChI=1S/C9H8N2O2/c12-9-10-8(11-13-9)7-5-3-1-2-4-6-7/h1-7H,(H,10,11,12)
InChIKeyKESUXFSSXSMBMS-UHFFFAOYSA-N
XLogP1.13
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohepta-2,4,6-trien-1-yl-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-cyclohepta-2,4,6-trien-1-yl-4H-1,2,4-oxadiazol-5-one (CID 143886596) is 3-cyclohepta-2,4,6-trien-1-yl-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-cyclohepta-2,4,6-trien-1-yl-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-cyclohepta-2,4,6-trien-1-yl-4H-1,2,4-oxadiazol-5-one is O=c1[nH]c(C2C=CC=CC=C2)no1.
What is the InChIKey of 3-cyclohepta-2,4,6-trien-1-yl-4H-1,2,4-oxadiazol-5-one?
The InChIKey is KESUXFSSXSMBMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2/c12-9-10-8(11-13-9)7-5-3-1-2-4-6-7/h1-7H,(H,10,11,12).
What are the key properties of 3-cyclohepta-2,4,6-trien-1-yl-4H-1,2,4-oxadiazol-5-one?
3-cyclohepta-2,4,6-trien-1-yl-4H-1,2,4-oxadiazol-5-one has a molecular weight of 176.17 g/mol, XLogP of 1.13, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohepta-2,4,6-trien-1-yl-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 143886596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).