acetic acid;1-azabicyclo[2.2.2]octan-2-one

C9H15NO3 — CID 162310710

IUPACacetic acid;1-azabicyclo[2.2.2]octan-2-one
SMILESCC(=O)O.O=C1CC2CCN1CC2
InChIInChI=1S/C7H11NO.C2H4O2/c9-7-5-6-1-3-8(7)4-2-6;1-2(3)4/h6H,1-5H2;1H3,(H,3,4)
InChIKeyAZZRLYMYDLCMOX-UHFFFAOYSA-N
MW185.22 g/mol
LogP0.72
Rot. Bonds

About acetic acid;1-azabicyclo[2.2.2]octan-2-one

acetic acid;1-azabicyclo[2.2.2]octan-2-one (PubChem CID 162310710) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is acetic acid;1-azabicyclo[2.2.2]octan-2-one.

Molecular Properties

Compound Nameacetic acid;1-azabicyclo[2.2.2]octan-2-one
PubChem CID162310710
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Nameacetic acid;1-azabicyclo[2.2.2]octan-2-one
SMILESCC(=O)O.O=C1CC2CCN1CC2
InChIInChI=1S/C7H11NO.C2H4O2/c9-7-5-6-1-3-8(7)4-2-6;1-2(3)4/h6H,1-5H2;1H3,(H,3,4)
InChIKeyAZZRLYMYDLCMOX-UHFFFAOYSA-N
XLogP0.72
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1S,5S,7R)-2-methyl-3-oxo-2-azabicyclo[3.2.1]octane-7-carboxylic acid
CID 129413531
(1S,5R,7S)-2-ethyl-3-oxo-2-azabicyclo[3.2.1]octane-7-carboxylic acid
CID 129413536
acetyl chloride;bicyclo[2.2.1]heptane
CID 157265989
2-oxo-1-azabicyclo[2.2.2]octane-3-carboxylic acid
CID 105434018
1-(2-azatricyclo[3.3.1.13,7]decan-2-yl)ethanone
CID 13221036
4-methyl-2-oxopiperidine-1-carboxylic acid;hydrochloride
CID 70531309
1-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indole-5-carboxylic acid
CID 83818819
(3S)-1,2-dimethyl-5-oxopyrazolidine-3-carboxylic acid
CID 95001185
(4S)-1-acetyl-4-(1-adamantyl)imidazolidin-2-one
CID 101074839
acetic acid;adamantane-1-carboxylic acid
CID 67530595
1-azatricyclo[3.3.1.13,7]decane;(E)-but-2-enedioic acid
CID 162334908
acetic acid;1-chloroadamantane
CID 175013443

Frequently Asked Questions

What is the IUPAC name of acetic acid;1-azabicyclo[2.2.2]octan-2-one?
The IUPAC name of acetic acid;1-azabicyclo[2.2.2]octan-2-one (CID 162310710) is acetic acid;1-azabicyclo[2.2.2]octan-2-one.
What is the SMILES notation for acetic acid;1-azabicyclo[2.2.2]octan-2-one?
The canonical SMILES for acetic acid;1-azabicyclo[2.2.2]octan-2-one is CC(=O)O.O=C1CC2CCN1CC2.
What is the InChIKey of acetic acid;1-azabicyclo[2.2.2]octan-2-one?
The InChIKey is AZZRLYMYDLCMOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO.C2H4O2/c9-7-5-6-1-3-8(7)4-2-6;1-2(3)4/h6H,1-5H2;1H3,(H,3,4).
What are the key properties of acetic acid;1-azabicyclo[2.2.2]octan-2-one?
acetic acid;1-azabicyclo[2.2.2]octan-2-one has a molecular weight of 185.22 g/mol, XLogP of 0.72, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1-azabicyclo[2.2.2]octan-2-one is sourced from PubChem (CID 162310710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).