4-azatricyclo[4.2.0.01,3]octan-5-one

C7H9NO — CID 89195063

IUPAC4-azatricyclo[4.2.0.01,3]octan-5-one
SMILESO=C1NC2CC23CCC13
InChIInChI=1S/C7H9NO/c9-6-4-1-2-7(4)3-5(7)8-6/h4-5H,1-3H2,(H,8,9)
InChIKeyMPASFJXQSRSWGW-UHFFFAOYSA-N
MW123.16 g/mol
LogP0.28
Rot. Bonds

About 4-azatricyclo[4.2.0.01,3]octan-5-one

4-azatricyclo[4.2.0.01,3]octan-5-one (PubChem CID 89195063) has the molecular formula C7H9NO and a molecular weight of 123.16 g/mol. Its IUPAC name is 4-azatricyclo[4.2.0.01,3]octan-5-one.

Molecular Properties

Compound Name4-azatricyclo[4.2.0.01,3]octan-5-one
PubChem CID89195063
Molecular FormulaC7H9NO
Molecular Weight123.16 g/mol
Exact Mass123.07
IUPAC Name4-azatricyclo[4.2.0.01,3]octan-5-one
SMILESO=C1NC2CC23CCC13
InChIInChI=1S/C7H9NO/c9-6-4-1-2-7(4)3-5(7)8-6/h4-5H,1-3H2,(H,8,9)
InChIKeyMPASFJXQSRSWGW-UHFFFAOYSA-N
XLogP0.28
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.16
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-azatricyclo[4.2.0.01,3]octan-5-one?
The IUPAC name of 4-azatricyclo[4.2.0.01,3]octan-5-one (CID 89195063) is 4-azatricyclo[4.2.0.01,3]octan-5-one.
What is the SMILES notation for 4-azatricyclo[4.2.0.01,3]octan-5-one?
The canonical SMILES for 4-azatricyclo[4.2.0.01,3]octan-5-one is O=C1NC2CC23CCC13.
What is the InChIKey of 4-azatricyclo[4.2.0.01,3]octan-5-one?
The InChIKey is MPASFJXQSRSWGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO/c9-6-4-1-2-7(4)3-5(7)8-6/h4-5H,1-3H2,(H,8,9).
What are the key properties of 4-azatricyclo[4.2.0.01,3]octan-5-one?
4-azatricyclo[4.2.0.01,3]octan-5-one has a molecular weight of 123.16 g/mol, XLogP of 0.28, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azatricyclo[4.2.0.01,3]octan-5-one is sourced from PubChem (CID 89195063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).