[(2S)-1-oxo-1-prop-2-enoxypropan-2-yl]azanium chloride

C6H12ClNO2 — CID 10877479

IUPAC[(2S)-1-oxo-1-prop-2-enoxypropan-2-yl]azanium chloride
SMILESC=CCOC(=O)[C@H](C)[NH3+].[Cl-]
InChIInChI=1S/C6H11NO2.ClH/c1-3-4-9-6(8)5(2)7;/h3,5H,1,4,7H2,2H3;1H/t5-;/m0./s1
InChIKeyCRXONUAGIIJRTQ-JEDNCBNOSA-N
MW165.62 g/mol
LogP-3.65
Rot. Bonds3

About [(2S)-1-oxo-1-prop-2-enoxypropan-2-yl]azanium chloride

[(2S)-1-oxo-1-prop-2-enoxypropan-2-yl]azanium chloride (PubChem CID 10877479) has the molecular formula C6H12ClNO2 and a molecular weight of 165.62 g/mol. Its IUPAC name is [(2S)-1-oxo-1-prop-2-enoxypropan-2-yl]azanium chloride.

Molecular Properties

Compound Name[(2S)-1-oxo-1-prop-2-enoxypropan-2-yl]azanium chloride
PubChem CID10877479
Molecular FormulaC6H12ClNO2
Molecular Weight165.62 g/mol
Exact Mass165.06
IUPAC Name[(2S)-1-oxo-1-prop-2-enoxypropan-2-yl]azanium chloride
SMILESC=CCOC(=O)[C@H](C)[NH3+].[Cl-]
InChIInChI=1S/C6H11NO2.ClH/c1-3-4-9-6(8)5(2)7;/h3,5H,1,4,7H2,2H3;1H/t5-;/m0./s1
InChIKeyCRXONUAGIIJRTQ-JEDNCBNOSA-N
XLogP-3.65
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.62
LogP ≤ 5-3.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

prop-2-enyl 2-aminopropanoate
CID 91515395
ethane;propane;prop-2-enyl 2-methylpropanoate
CID 158123161
prop-2-enyl 2-methylpent-4-enoate
CID 59817388
CID 58877383
CID 58877383
prop-2-enyl (2S)-3-amino-2-methylpropanoate
CID 59815575
[(2R)-1-ethoxy-1-oxopropan-2-yl]azanium
CID 6932860
bis(prop-2-enyl) 2-hydroxypropanedioate
CID 14329928
[(2S)-1-oxo-1-prop-2-enoxypropan-2-yl] 2-methylpropanoate
CID 153317793
prop-2-enyl 2-hydroxy-4-methylpentanoate
CID 18724155
prop-2-enyl 2-methyl-3-oxopentanoate
CID 11805176
prop-2-enyl (2S)-3-methyl-2-nitrosobutanoate
CID 166857606
prop-2-enyl 3-hydroxybutanoate
CID 14360290

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-prop-2-enoxypropan-2-yl]azanium chloride?
The IUPAC name of [(2S)-1-oxo-1-prop-2-enoxypropan-2-yl]azanium chloride (CID 10877479) is [(2S)-1-oxo-1-prop-2-enoxypropan-2-yl]azanium chloride.
What is the SMILES notation for [(2S)-1-oxo-1-prop-2-enoxypropan-2-yl]azanium chloride?
The canonical SMILES for [(2S)-1-oxo-1-prop-2-enoxypropan-2-yl]azanium chloride is C=CCOC(=O)[C@H](C)[NH3+].[Cl-].
What is the InChIKey of [(2S)-1-oxo-1-prop-2-enoxypropan-2-yl]azanium chloride?
The InChIKey is CRXONUAGIIJRTQ-JEDNCBNOSA-N. The full InChI is InChI=1S/C6H11NO2.ClH/c1-3-4-9-6(8)5(2)7;/h3,5H,1,4,7H2,2H3;1H/t5-;/m0./s1.
What are the key properties of [(2S)-1-oxo-1-prop-2-enoxypropan-2-yl]azanium chloride?
[(2S)-1-oxo-1-prop-2-enoxypropan-2-yl]azanium chloride has a molecular weight of 165.62 g/mol, XLogP of -3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-prop-2-enoxypropan-2-yl]azanium chloride is sourced from PubChem (CID 10877479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).