3,4,5,6,7,8-hexahydrocyclohepta[d][1,3]oxazol-2-one

C8H11NO2 — CID 134914959

IUPAC3,4,5,6,7,8-hexahydrocyclohepta[d][1,3]oxazol-2-one
SMILESO=c1[nH]c2c(o1)CCCCC2
InChIInChI=1S/C8H11NO2/c10-8-9-6-4-2-1-3-5-7(6)11-8/h1-5H2,(H,9,10)
InChIKeyVTKCIWACBCVJHB-UHFFFAOYSA-N
MW153.18 g/mol
LogP1.24
Rot. Bonds

About 3,4,5,6,7,8-hexahydrocyclohepta[d][1,3]oxazol-2-one

3,4,5,6,7,8-hexahydrocyclohepta[d][1,3]oxazol-2-one (PubChem CID 134914959) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is 3,4,5,6,7,8-hexahydrocyclohepta[d][1,3]oxazol-2-one.

Molecular Properties

Compound Name3,4,5,6,7,8-hexahydrocyclohepta[d][1,3]oxazol-2-one
PubChem CID134914959
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Name3,4,5,6,7,8-hexahydrocyclohepta[d][1,3]oxazol-2-one
SMILESO=c1[nH]c2c(o1)CCCCC2
InChIInChI=1S/C8H11NO2/c10-8-9-6-4-2-1-3-5-7(6)11-8/h1-5H2,(H,9,10)
InChIKeyVTKCIWACBCVJHB-UHFFFAOYSA-N
XLogP1.24
TPSA46.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,4,5,6,7,8-hexahydrocyclohepta[d][1,3]oxazol-2-one?
The IUPAC name of 3,4,5,6,7,8-hexahydrocyclohepta[d][1,3]oxazol-2-one (CID 134914959) is 3,4,5,6,7,8-hexahydrocyclohepta[d][1,3]oxazol-2-one.
What is the SMILES notation for 3,4,5,6,7,8-hexahydrocyclohepta[d][1,3]oxazol-2-one?
The canonical SMILES for 3,4,5,6,7,8-hexahydrocyclohepta[d][1,3]oxazol-2-one is O=c1[nH]c2c(o1)CCCCC2.
What is the InChIKey of 3,4,5,6,7,8-hexahydrocyclohepta[d][1,3]oxazol-2-one?
The InChIKey is VTKCIWACBCVJHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2/c10-8-9-6-4-2-1-3-5-7(6)11-8/h1-5H2,(H,9,10).
What are the key properties of 3,4,5,6,7,8-hexahydrocyclohepta[d][1,3]oxazol-2-one?
3,4,5,6,7,8-hexahydrocyclohepta[d][1,3]oxazol-2-one has a molecular weight of 153.18 g/mol, XLogP of 1.24, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,6,7,8-hexahydrocyclohepta[d][1,3]oxazol-2-one is sourced from PubChem (CID 134914959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).