1-azabicyclo[3.1.1]heptan-6-one

C6H9NO — CID 19842231

IUPAC1-azabicyclo[3.1.1]heptan-6-one
SMILESO=C1C2CCCN1C2
InChIInChI=1S/C6H9NO/c8-6-5-2-1-3-7(6)4-5/h5H,1-4H2
InChIKeyJAVZURGYLUCBKU-UHFFFAOYSA-N
MW111.14 g/mol
LogP0.24
Rot. Bonds

About 1-azabicyclo[3.1.1]heptan-6-one

1-azabicyclo[3.1.1]heptan-6-one (PubChem CID 19842231) has the molecular formula C6H9NO and a molecular weight of 111.14 g/mol. Its IUPAC name is 1-azabicyclo[3.1.1]heptan-6-one.

Molecular Properties

Compound Name1-azabicyclo[3.1.1]heptan-6-one
PubChem CID19842231
Molecular FormulaC6H9NO
Molecular Weight111.14 g/mol
Exact Mass111.07
IUPAC Name1-azabicyclo[3.1.1]heptan-6-one
SMILESO=C1C2CCCN1C2
InChIInChI=1S/C6H9NO/c8-6-5-2-1-3-7(6)4-5/h5H,1-4H2
InChIKeyJAVZURGYLUCBKU-UHFFFAOYSA-N
XLogP0.24
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.14
LogP ≤ 50.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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6-methyl-1,6-diazabicyclo[3.2.1]octan-7-one
CID 156836548
1-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene
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(5R)-1-azabicyclo[3.3.1]nonan-2-one
CID 12638197
(12R,14R,21Z,29R,30R)-1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriacont-21-en-34-one
CID 177431449
4-[1-(4-aminophenyl)piperidin-3-yl]aniline
CID 151992764
3-tert-butyl-9-methyl-3,9-diazabicyclo[3.3.2]decan-10-one
CID 159358190
(6S)-1,4-diazabicyclo[4.3.1]decan-2-one
CID 55268058
3-pyrrol-1-yl-1-[2,4,5-tris(3-pyrrol-1-ylpiperidin-1-yl)phenyl]piperidine
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CID 70385964

Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[3.1.1]heptan-6-one?
The IUPAC name of 1-azabicyclo[3.1.1]heptan-6-one (CID 19842231) is 1-azabicyclo[3.1.1]heptan-6-one.
What is the SMILES notation for 1-azabicyclo[3.1.1]heptan-6-one?
The canonical SMILES for 1-azabicyclo[3.1.1]heptan-6-one is O=C1C2CCCN1C2.
What is the InChIKey of 1-azabicyclo[3.1.1]heptan-6-one?
The InChIKey is JAVZURGYLUCBKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO/c8-6-5-2-1-3-7(6)4-5/h5H,1-4H2.
What are the key properties of 1-azabicyclo[3.1.1]heptan-6-one?
1-azabicyclo[3.1.1]heptan-6-one has a molecular weight of 111.14 g/mol, XLogP of 0.24, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[3.1.1]heptan-6-one is sourced from PubChem (CID 19842231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).