pyrrolidin-1-ium benzoate

C11H15NO2 — CID 70505146

IUPACpyrrolidin-1-ium benzoate
SMILESC1CC[NH2+]C1.O=C([O-])c1ccccc1
InChIInChI=1S/C7H6O2.C4H9N/c8-7(9)6-4-2-1-3-5-6;1-2-4-5-3-1/h1-5H,(H,8,9);5H,1-4H2
InChIKeyIZTPOBRMJIZQRI-UHFFFAOYSA-N
MW193.25 g/mol
LogP-0.61
Rot. Bonds1

About pyrrolidin-1-ium benzoate

pyrrolidin-1-ium benzoate (PubChem CID 70505146) has the molecular formula C11H15NO2 and a molecular weight of 193.25 g/mol. Its IUPAC name is pyrrolidin-1-ium benzoate.

Molecular Properties

Compound Namepyrrolidin-1-ium benzoate
PubChem CID70505146
Molecular FormulaC11H15NO2
Molecular Weight193.25 g/mol
Exact Mass193.11
IUPAC Namepyrrolidin-1-ium benzoate
SMILESC1CC[NH2+]C1.O=C([O-])c1ccccc1
InChIInChI=1S/C7H6O2.C4H9N/c8-7(9)6-4-2-1-3-5-6;1-2-4-5-3-1/h1-5H,(H,8,9);5H,1-4H2
InChIKeyIZTPOBRMJIZQRI-UHFFFAOYSA-N
XLogP-0.61
TPSA56.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 5-0.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Ethanol, 2-amino-, benzoate (1:1)
CID 20343
Tetrabutylammonium Benzoate
CID 10981353
Tetraethylammonium benzoate
CID 85637
1-Hexanaminium, N,N,N-trihexyl-, benzoate (1:1)
CID 85419
Dimethylamonium 2,3,5-triiodobenzoate
CID 28637
Benzoic acid, compd. with N-cyclohexylcyclohexanamine (1:1)
CID 168040
1,3-Propanediamine, N1,N1-dimethyl-, benzoate (1:1)
CID 162786641
Ethanol, 2,2'-iminobis-, benzoate (1:1)
CID 162738
3-(Pyrrolidin-1-yl)propyl benzoate--hydrogen chloride (1/1)
CID 48944
1-aziridinepropionic acid, methyl ester, benzoate (salt)
CID 57569
Methyl 3-(pyrrolidin-3-yl)benzoate hydrochloride
CID 91798907
Einecs 226-120-5
CID 6452737

Frequently Asked Questions

What is the IUPAC name of pyrrolidin-1-ium benzoate?
The IUPAC name of pyrrolidin-1-ium benzoate (CID 70505146) is pyrrolidin-1-ium benzoate.
What is the SMILES notation for pyrrolidin-1-ium benzoate?
The canonical SMILES for pyrrolidin-1-ium benzoate is C1CC[NH2+]C1.O=C([O-])c1ccccc1.
What is the InChIKey of pyrrolidin-1-ium benzoate?
The InChIKey is IZTPOBRMJIZQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O2.C4H9N/c8-7(9)6-4-2-1-3-5-6;1-2-4-5-3-1/h1-5H,(H,8,9);5H,1-4H2.
What are the key properties of pyrrolidin-1-ium benzoate?
pyrrolidin-1-ium benzoate has a molecular weight of 193.25 g/mol, XLogP of -0.61, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrolidin-1-ium benzoate is sourced from PubChem (CID 70505146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).