2-benzyl-2,5-diazoniabicyclo[2.2.1]heptane-1-carboxylic acid

C13H18N2O2+2 — CID 134860176

IUPAC2-benzyl-2,5-diazoniabicyclo[2.2.1]heptane-1-carboxylic acid
SMILESO=C(O)C12C[NH2+]C(C[NH+]1Cc1ccccc1)C2
InChIInChI=1S/C13H16N2O2/c16-12(17)13-6-11(14-9-13)8-15(13)7-10-4-2-1-3-5-10/h1-5,11,14H,6-9H2,(H,16,17)/p+2
InChIKeyJEBMVEZXLXSALB-UHFFFAOYSA-P
MW234.30 g/mol
LogP-1.76
Rot. Bonds3

About 2-benzyl-2,5-diazoniabicyclo[2.2.1]heptane-1-carboxylic acid

2-benzyl-2,5-diazoniabicyclo[2.2.1]heptane-1-carboxylic acid (PubChem CID 134860176) has the molecular formula C13H18N2O2+2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 2-benzyl-2,5-diazoniabicyclo[2.2.1]heptane-1-carboxylic acid.

Molecular Properties

Compound Name2-benzyl-2,5-diazoniabicyclo[2.2.1]heptane-1-carboxylic acid
PubChem CID134860176
Molecular FormulaC13H18N2O2+2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name2-benzyl-2,5-diazoniabicyclo[2.2.1]heptane-1-carboxylic acid
SMILESO=C(O)C12C[NH2+]C(C[NH+]1Cc1ccccc1)C2
InChIInChI=1S/C13H16N2O2/c16-12(17)13-6-11(14-9-13)8-15(13)7-10-4-2-1-3-5-10/h1-5,11,14H,6-9H2,(H,16,17)/p+2
InChIKeyJEBMVEZXLXSALB-UHFFFAOYSA-P
XLogP-1.76
TPSA58.35 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 5-1.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-2,5-diazoniabicyclo[2.2.1]heptane-1-carboxylic acid?
The IUPAC name of 2-benzyl-2,5-diazoniabicyclo[2.2.1]heptane-1-carboxylic acid (CID 134860176) is 2-benzyl-2,5-diazoniabicyclo[2.2.1]heptane-1-carboxylic acid.
What is the SMILES notation for 2-benzyl-2,5-diazoniabicyclo[2.2.1]heptane-1-carboxylic acid?
The canonical SMILES for 2-benzyl-2,5-diazoniabicyclo[2.2.1]heptane-1-carboxylic acid is O=C(O)C12C[NH2+]C(C[NH+]1Cc1ccccc1)C2.
What is the InChIKey of 2-benzyl-2,5-diazoniabicyclo[2.2.1]heptane-1-carboxylic acid?
The InChIKey is JEBMVEZXLXSALB-UHFFFAOYSA-P. The full InChI is InChI=1S/C13H16N2O2/c16-12(17)13-6-11(14-9-13)8-15(13)7-10-4-2-1-3-5-10/h1-5,11,14H,6-9H2,(H,16,17)/p+2.
What are the key properties of 2-benzyl-2,5-diazoniabicyclo[2.2.1]heptane-1-carboxylic acid?
2-benzyl-2,5-diazoniabicyclo[2.2.1]heptane-1-carboxylic acid has a molecular weight of 234.30 g/mol, XLogP of -1.76, 3 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-2,5-diazoniabicyclo[2.2.1]heptane-1-carboxylic acid is sourced from PubChem (CID 134860176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).