2-[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]acetic acid bromide

C15H21BrN2O2 — CID 21083175

IUPAC2-[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]acetic acid bromide
SMILESO=C(O)Cc1ccc(C[N+]23CCN(CC2)CC3)cc1.[Br-]
InChIInChI=1S/C15H20N2O2.BrH/c18-15(19)11-13-1-3-14(4-2-13)12-17-8-5-16(6-9-17)7-10-17;/h1-4H,5-12H2;1H
InChIKeyWZMVTUSHFCVSNP-UHFFFAOYSA-N
MW341.25 g/mol
LogP-2.04
Rot. Bonds4

About 2-[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]acetic acid bromide

2-[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]acetic acid bromide (PubChem CID 21083175) has the molecular formula C15H21BrN2O2 and a molecular weight of 341.25 g/mol. Its IUPAC name is 2-[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]acetic acid bromide.

Molecular Properties

Compound Name2-[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]acetic acid bromide
PubChem CID21083175
Molecular FormulaC15H21BrN2O2
Molecular Weight341.25 g/mol
Exact Mass340.08
IUPAC Name2-[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]acetic acid bromide
SMILESO=C(O)Cc1ccc(C[N+]23CCN(CC2)CC3)cc1.[Br-]
InChIInChI=1S/C15H20N2O2.BrH/c18-15(19)11-13-1-3-14(4-2-13)12-17-8-5-16(6-9-17)7-10-17;/h1-4H,5-12H2;1H
InChIKeyWZMVTUSHFCVSNP-UHFFFAOYSA-N
XLogP-2.04
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 5-2.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]acetic acid bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]acetic acid bromide?
The IUPAC name of 2-[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]acetic acid bromide (CID 21083175) is 2-[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]acetic acid bromide.
What is the SMILES notation for 2-[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]acetic acid bromide?
The canonical SMILES for 2-[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]acetic acid bromide is O=C(O)Cc1ccc(C[N+]23CCN(CC2)CC3)cc1.[Br-].
What is the InChIKey of 2-[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]acetic acid bromide?
The InChIKey is WZMVTUSHFCVSNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2.BrH/c18-15(19)11-13-1-3-14(4-2-13)12-17-8-5-16(6-9-17)7-10-17;/h1-4H,5-12H2;1H.
What are the key properties of 2-[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]acetic acid bromide?
2-[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]acetic acid bromide has a molecular weight of 341.25 g/mol, XLogP of -2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]acetic acid bromide is sourced from PubChem (CID 21083175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).