azanium 2-phenylpropanoate

C9H13NO2 — CID 146635852

IUPACazanium 2-phenylpropanoate
SMILESCC(C(=O)[O-])c1ccccc1.[NH4+]
InChIInChI=1S/C9H10O2.H3N/c1-7(9(10)11)8-5-3-2-4-6-8;/h2-7H,1H3,(H,10,11);1H3
InChIKeyWXXHUAXDYFYSTJ-UHFFFAOYSA-N
MW167.21 g/mol
LogP0.92
Rot. Bonds2

About azanium 2-phenylpropanoate

azanium 2-phenylpropanoate (PubChem CID 146635852) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is azanium 2-phenylpropanoate.

Molecular Properties

Compound Nameazanium 2-phenylpropanoate
PubChem CID146635852
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Nameazanium 2-phenylpropanoate
SMILESCC(C(=O)[O-])c1ccccc1.[NH4+]
InChIInChI=1S/C9H10O2.H3N/c1-7(9(10)11)8-5-3-2-4-6-8;/h2-7H,1H3,(H,10,11);1H3
InChIKeyWXXHUAXDYFYSTJ-UHFFFAOYSA-N
XLogP0.92
TPSA76.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

cesium 2-phenylpropanoate
CID 23721405
benzylazanium;(2R)-2-phenylpropanoate
CID 139061083
(2S)-2-(4-bromophenyl)propanoate;[(1R)-1-phenylethyl]azanium
CID 86609664
sodium (2S)-2-(3-benzoylphenyl)propanoate
CID 67762789
2-phenylpropanoic acid;hydrate
CID 139796091
methane;(2R)-2-phenylpropanoic acid
CID 162174165
2-phenylpropanoic acid;dihydrochloride
CID 162109025
disodium;2-(4-oxidophenyl)propanoate
CID 171474664
(2R)-2-(4-fluorophenyl)propanoate
CID 7005039
(2S)-2-(3-methylphenyl)propanoate
CID 86312552
calcium;tris(2-(3-phenoxyphenyl)propanoate);dihydrate
CID 51371414
2-(3-aminophenyl)propanoate
CID 71650577

Frequently Asked Questions

What is the IUPAC name of azanium 2-phenylpropanoate?
The IUPAC name of azanium 2-phenylpropanoate (CID 146635852) is azanium 2-phenylpropanoate.
What is the SMILES notation for azanium 2-phenylpropanoate?
The canonical SMILES for azanium 2-phenylpropanoate is CC(C(=O)[O-])c1ccccc1.[NH4+].
What is the InChIKey of azanium 2-phenylpropanoate?
The InChIKey is WXXHUAXDYFYSTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2.H3N/c1-7(9(10)11)8-5-3-2-4-6-8;/h2-7H,1H3,(H,10,11);1H3.
What are the key properties of azanium 2-phenylpropanoate?
azanium 2-phenylpropanoate has a molecular weight of 167.21 g/mol, XLogP of 0.92, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 2-phenylpropanoate is sourced from PubChem (CID 146635852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).