7-diazobicyclo[3.2.1]oct-2-en-6-one

C8H8N2O — CID 122673524

IUPAC7-diazobicyclo[3.2.1]oct-2-en-6-one
SMILES[N-]=[N+]=C1C(=O)C2CC=CC1C2
InChIInChI=1S/C8H8N2O/c9-10-7-5-2-1-3-6(4-5)8(7)11/h1-2,5-6H,3-4H2
InChIKeyCETUGJZGLZFXKV-UHFFFAOYSA-N
MW148.17 g/mol
LogP0.82
Rot. Bonds

About 7-diazobicyclo[3.2.1]oct-2-en-6-one

7-diazobicyclo[3.2.1]oct-2-en-6-one (PubChem CID 122673524) has the molecular formula C8H8N2O and a molecular weight of 148.17 g/mol. Its IUPAC name is 7-diazobicyclo[3.2.1]oct-2-en-6-one.

Molecular Properties

Compound Name7-diazobicyclo[3.2.1]oct-2-en-6-one
PubChem CID122673524
Molecular FormulaC8H8N2O
Molecular Weight148.17 g/mol
Exact Mass148.06
IUPAC Name7-diazobicyclo[3.2.1]oct-2-en-6-one
SMILES[N-]=[N+]=C1C(=O)C2CC=CC1C2
InChIInChI=1S/C8H8N2O/c9-10-7-5-2-1-3-6(4-5)8(7)11/h1-2,5-6H,3-4H2
InChIKeyCETUGJZGLZFXKV-UHFFFAOYSA-N
XLogP0.82
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.17
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-diazobicyclo[3.2.1]oct-2-en-6-one?
The IUPAC name of 7-diazobicyclo[3.2.1]oct-2-en-6-one (CID 122673524) is 7-diazobicyclo[3.2.1]oct-2-en-6-one.
What is the SMILES notation for 7-diazobicyclo[3.2.1]oct-2-en-6-one?
The canonical SMILES for 7-diazobicyclo[3.2.1]oct-2-en-6-one is [N-]=[N+]=C1C(=O)C2CC=CC1C2.
What is the InChIKey of 7-diazobicyclo[3.2.1]oct-2-en-6-one?
The InChIKey is CETUGJZGLZFXKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O/c9-10-7-5-2-1-3-6(4-5)8(7)11/h1-2,5-6H,3-4H2.
What are the key properties of 7-diazobicyclo[3.2.1]oct-2-en-6-one?
7-diazobicyclo[3.2.1]oct-2-en-6-one has a molecular weight of 148.17 g/mol, XLogP of 0.82, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-diazobicyclo[3.2.1]oct-2-en-6-one is sourced from PubChem (CID 122673524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).