1H-oxadiazolo[3,4-a]azepin-3-one

C7H6N2O2 — CID 57142020

IUPAC1H-oxadiazolo[3,4-a]azepin-3-one
SMILESO=C1ONN2C=CC=CC=C12
InChIInChI=1S/C7H6N2O2/c10-7-6-4-2-1-3-5-9(6)8-11-7/h1-5,8H
InChIKeyPWMCRMDIIALRQS-UHFFFAOYSA-N
MW150.14 g/mol
LogP0.23
Rot. Bonds

About 1H-oxadiazolo[3,4-a]azepin-3-one

1H-oxadiazolo[3,4-a]azepin-3-one (PubChem CID 57142020) has the molecular formula C7H6N2O2 and a molecular weight of 150.14 g/mol. Its IUPAC name is 1H-oxadiazolo[3,4-a]azepin-3-one.

Molecular Properties

Compound Name1H-oxadiazolo[3,4-a]azepin-3-one
PubChem CID57142020
Molecular FormulaC7H6N2O2
Molecular Weight150.14 g/mol
Exact Mass150.04
IUPAC Name1H-oxadiazolo[3,4-a]azepin-3-one
SMILESO=C1ONN2C=CC=CC=C12
InChIInChI=1S/C7H6N2O2/c10-7-6-4-2-1-3-5-9(6)8-11-7/h1-5,8H
InChIKeyPWMCRMDIIALRQS-UHFFFAOYSA-N
XLogP0.23
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.14
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1H-oxadiazolo[3,4-a]azepin-3-one?
The IUPAC name of 1H-oxadiazolo[3,4-a]azepin-3-one (CID 57142020) is 1H-oxadiazolo[3,4-a]azepin-3-one.
What is the SMILES notation for 1H-oxadiazolo[3,4-a]azepin-3-one?
The canonical SMILES for 1H-oxadiazolo[3,4-a]azepin-3-one is O=C1ONN2C=CC=CC=C12.
What is the InChIKey of 1H-oxadiazolo[3,4-a]azepin-3-one?
The InChIKey is PWMCRMDIIALRQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2O2/c10-7-6-4-2-1-3-5-9(6)8-11-7/h1-5,8H.
What are the key properties of 1H-oxadiazolo[3,4-a]azepin-3-one?
1H-oxadiazolo[3,4-a]azepin-3-one has a molecular weight of 150.14 g/mol, XLogP of 0.23, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-oxadiazolo[3,4-a]azepin-3-one is sourced from PubChem (CID 57142020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).