5-diazobicyclo[2.2.1]heptane-2-carboxylic acid

C8H10N2O2 — CID 91443176

IUPAC5-diazobicyclo[2.2.1]heptane-2-carboxylic acid
SMILES[N-]=[N+]=C1CC2CC1CC2C(=O)O
InChIInChI=1S/C8H10N2O2/c9-10-7-3-4-1-5(7)2-6(4)8(11)12/h4-6H,1-3H2,(H,11,12)
InChIKeyXTZOEOJLIPGJGF-UHFFFAOYSA-N
MW166.18 g/mol
LogP0.79
Rot. Bonds1

About 5-diazobicyclo[2.2.1]heptane-2-carboxylic acid

5-diazobicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 91443176) has the molecular formula C8H10N2O2 and a molecular weight of 166.18 g/mol. Its IUPAC name is 5-diazobicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name5-diazobicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID91443176
Molecular FormulaC8H10N2O2
Molecular Weight166.18 g/mol
Exact Mass166.07
IUPAC Name5-diazobicyclo[2.2.1]heptane-2-carboxylic acid
SMILES[N-]=[N+]=C1CC2CC1CC2C(=O)O
InChIInChI=1S/C8H10N2O2/c9-10-7-3-4-1-5(7)2-6(4)8(11)12/h4-6H,1-3H2,(H,11,12)
InChIKeyXTZOEOJLIPGJGF-UHFFFAOYSA-N
XLogP0.79
TPSA73.70 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-diazobicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 5-diazobicyclo[2.2.1]heptane-2-carboxylic acid (CID 91443176) is 5-diazobicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 5-diazobicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 5-diazobicyclo[2.2.1]heptane-2-carboxylic acid is [N-]=[N+]=C1CC2CC1CC2C(=O)O.
What is the InChIKey of 5-diazobicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is XTZOEOJLIPGJGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O2/c9-10-7-3-4-1-5(7)2-6(4)8(11)12/h4-6H,1-3H2,(H,11,12).
What are the key properties of 5-diazobicyclo[2.2.1]heptane-2-carboxylic acid?
5-diazobicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 166.18 g/mol, XLogP of 0.79, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-diazobicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 91443176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).