cyclohepta[d][1,3]oxazol-4-one

C8H5NO2 — CID 139900766

IUPACcyclohepta[d][1,3]oxazol-4-one
SMILESO=c1ccccc2ocnc12
InChIInChI=1S/C8H5NO2/c10-6-3-1-2-4-7-8(6)9-5-11-7/h1-5H
InChIKeyWWXPTFMMABJSFI-UHFFFAOYSA-N
MW147.13 g/mol
LogP1.19
Rot. Bonds

About cyclohepta[d][1,3]oxazol-4-one

cyclohepta[d][1,3]oxazol-4-one (PubChem CID 139900766) has the molecular formula C8H5NO2 and a molecular weight of 147.13 g/mol. Its IUPAC name is cyclohepta[d][1,3]oxazol-4-one.

Molecular Properties

Compound Namecyclohepta[d][1,3]oxazol-4-one
PubChem CID139900766
Molecular FormulaC8H5NO2
Molecular Weight147.13 g/mol
Exact Mass147.03
IUPAC Namecyclohepta[d][1,3]oxazol-4-one
SMILESO=c1ccccc2ocnc12
InChIInChI=1S/C8H5NO2/c10-6-3-1-2-4-7-8(6)9-5-11-7/h1-5H
InChIKeyWWXPTFMMABJSFI-UHFFFAOYSA-N
XLogP1.19
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.13
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cyclohepta[d][1,3]oxazol-4-one?
The IUPAC name of cyclohepta[d][1,3]oxazol-4-one (CID 139900766) is cyclohepta[d][1,3]oxazol-4-one.
What is the SMILES notation for cyclohepta[d][1,3]oxazol-4-one?
The canonical SMILES for cyclohepta[d][1,3]oxazol-4-one is O=c1ccccc2ocnc12.
What is the InChIKey of cyclohepta[d][1,3]oxazol-4-one?
The InChIKey is WWXPTFMMABJSFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5NO2/c10-6-3-1-2-4-7-8(6)9-5-11-7/h1-5H.
What are the key properties of cyclohepta[d][1,3]oxazol-4-one?
cyclohepta[d][1,3]oxazol-4-one has a molecular weight of 147.13 g/mol, XLogP of 1.19, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohepta[d][1,3]oxazol-4-one is sourced from PubChem (CID 139900766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).