(1S,5R)-6-aza-2-azoniabicyclo[3.2.0]heptan-7-one

C5H9N2O+ — CID 59142742

IUPAC(1S,5R)-6-aza-2-azoniabicyclo[3.2.0]heptan-7-one
SMILESO=C1N[C@@H]2CC[NH2+][C@H]12
InChIInChI=1S/C5H8N2O/c8-5-4-3(7-5)1-2-6-4/h3-4,6H,1-2H2,(H,7,8)/p+1/t3-,4+/m1/s1
InChIKeyRSHINDBAUNILFQ-DMTCNVIQSA-O
MW113.14 g/mol
LogP-2.18
Rot. Bonds

About (1S,5R)-6-aza-2-azoniabicyclo[3.2.0]heptan-7-one

(1S,5R)-6-aza-2-azoniabicyclo[3.2.0]heptan-7-one (PubChem CID 59142742) has the molecular formula C5H9N2O+ and a molecular weight of 113.14 g/mol. Its IUPAC name is (1S,5R)-6-aza-2-azoniabicyclo[3.2.0]heptan-7-one.

Molecular Properties

Compound Name(1S,5R)-6-aza-2-azoniabicyclo[3.2.0]heptan-7-one
PubChem CID59142742
Molecular FormulaC5H9N2O+
Molecular Weight113.14 g/mol
Exact Mass113.07
IUPAC Name(1S,5R)-6-aza-2-azoniabicyclo[3.2.0]heptan-7-one
SMILESO=C1N[C@@H]2CC[NH2+][C@H]12
InChIInChI=1S/C5H8N2O/c8-5-4-3(7-5)1-2-6-4/h3-4,6H,1-2H2,(H,7,8)/p+1/t3-,4+/m1/s1
InChIKeyRSHINDBAUNILFQ-DMTCNVIQSA-O
XLogP-2.18
TPSA45.71 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.14
LogP ≤ 5-2.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

6-azabicyclo[3.2.0]heptan-7-one
CID 549320
(1R,4R,9R,12R,17R,20R)-2,10,18-triazatetracyclo[18.4.0.04,9.012,17]tetracosane-3,11,19-trione
CID 11646502
(1S,4S,5S)-4-iodo-6-azabicyclo[3.2.1]octan-7-one
CID 11514335
(12R)-13-azabicyclo[10.2.0]tetradecan-14-one
CID 58388573
(1R)-2,6-diazabicyclo[3.2.0]heptan-7-one
CID 69327135
(1S,6R)-7-azabicyclo[4.2.0]oct-3-en-8-one
CID 6932379
1,3,3a,4,6,6a-hexahydro(213C)imidazolo[4,5-d](213C)imidazole-2,5-dione
CID 23626358
3-methylpyrrolidin-1-ium-2-one
CID 146979991
(1R,6R)-6-methyl-2-azabicyclo[2.2.1]heptan-3-one
CID 164585640
3,3-dimethyl-6-azabicyclo[3.2.0]heptan-7-one
CID 130019879
4-hydroxy-6-azabicyclo[3.2.1]octan-7-one
CID 66804290
(3R,3aR,7aS)-3-methyl-1,3,3a,4,5,6,7,7a-octahydroindol-2-one
CID 131041871

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-6-aza-2-azoniabicyclo[3.2.0]heptan-7-one?
The IUPAC name of (1S,5R)-6-aza-2-azoniabicyclo[3.2.0]heptan-7-one (CID 59142742) is (1S,5R)-6-aza-2-azoniabicyclo[3.2.0]heptan-7-one.
What is the SMILES notation for (1S,5R)-6-aza-2-azoniabicyclo[3.2.0]heptan-7-one?
The canonical SMILES for (1S,5R)-6-aza-2-azoniabicyclo[3.2.0]heptan-7-one is O=C1N[C@@H]2CC[NH2+][C@H]12.
What is the InChIKey of (1S,5R)-6-aza-2-azoniabicyclo[3.2.0]heptan-7-one?
The InChIKey is RSHINDBAUNILFQ-DMTCNVIQSA-O. The full InChI is InChI=1S/C5H8N2O/c8-5-4-3(7-5)1-2-6-4/h3-4,6H,1-2H2,(H,7,8)/p+1/t3-,4+/m1/s1.
What are the key properties of (1S,5R)-6-aza-2-azoniabicyclo[3.2.0]heptan-7-one?
(1S,5R)-6-aza-2-azoniabicyclo[3.2.0]heptan-7-one has a molecular weight of 113.14 g/mol, XLogP of -2.18, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-6-aza-2-azoniabicyclo[3.2.0]heptan-7-one is sourced from PubChem (CID 59142742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).