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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Related Compounds

(1R,5S)-5-methyl-6-azabicyclo[3.2.1]octan-7-one
CID 129413421
5-methyl-6-azabicyclo[3.2.1]octan-7-one
CID 119053641
3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;dihydrate;hydrochloride
CID 141446961
(1S,2S,5S)-2-hydroxy-5-methyl-6-azabicyclo[3.2.1]octan-7-one
CID 129413407
(1R,2S,5R)-2-amino-5-methyl-6-azabicyclo[3.2.1]octan-7-one
CID 124676728
1,4,7-trimethyl-2-azaspiro[4.5]decan-3-one
CID 130927733
(1R,4R,8R,9S)-9-methyl-3-azatricyclo[6.2.2.04,9]dodecan-2-one
CID 20786849
3'-methylspiro[bicyclo[3.1.0]hexane-2,4'-piperidine]-2',6'-dione
CID 130525151
tricyclo[4.1.0.01,3]heptane-4,5-dione
CID 85230200
(2R,3aS,8aS)-2,3a-dimethyl-1,2,3,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-4-one;hydrochloride
CID 154828554
5-methyl-3-oxo-2,3a,4,6,7,7a-hexahydro-1H-isoindole-5-carbonitrile
CID 166840021
2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione;hydrochloride
CID 57476085

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).