5-diazo-2,3,4,4a,6,7,8,9-octahydro-1H-benzo[7]annulen-9a-ylium chloride

C11H17ClN2 — CID 19861216

IUPAC5-diazo-2,3,4,4a,6,7,8,9-octahydro-1H-benzo[7]annulen-9a-ylium chloride
SMILES[Cl-].[N-]=[N+]=C1CCCC[C+]2CCCCC12
InChIInChI=1S/C11H17N2.ClH/c12-13-11-8-4-2-6-9-5-1-3-7-10(9)11;/h10H,1-8H2;1H/q+1;/p-1
InChIKeyAPKKNVOBXMEWMA-UHFFFAOYSA-M
MW212.72 g/mol
LogP-0.00
Rot. Bonds

About 5-diazo-2,3,4,4a,6,7,8,9-octahydro-1H-benzo[7]annulen-9a-ylium chloride

5-diazo-2,3,4,4a,6,7,8,9-octahydro-1H-benzo[7]annulen-9a-ylium chloride (PubChem CID 19861216) has the molecular formula C11H17ClN2 and a molecular weight of 212.72 g/mol. Its IUPAC name is 5-diazo-2,3,4,4a,6,7,8,9-octahydro-1H-benzo[7]annulen-9a-ylium chloride.

Molecular Properties

Compound Name5-diazo-2,3,4,4a,6,7,8,9-octahydro-1H-benzo[7]annulen-9a-ylium chloride
PubChem CID19861216
Molecular FormulaC11H17ClN2
Molecular Weight212.72 g/mol
Exact Mass212.11
IUPAC Name5-diazo-2,3,4,4a,6,7,8,9-octahydro-1H-benzo[7]annulen-9a-ylium chloride
SMILES[Cl-].[N-]=[N+]=C1CCCC[C+]2CCCCC12
InChIInChI=1S/C11H17N2.ClH/c12-13-11-8-4-2-6-9-5-1-3-7-10(9)11;/h10H,1-8H2;1H/q+1;/p-1
InChIKeyAPKKNVOBXMEWMA-UHFFFAOYSA-M
XLogP-0.00
TPSA36.40 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.72
LogP ≤ 5-0.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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-diazo-2,3,4,4a,6,7,8,9-octahydro-1H-benzo[7]annulen-9a-ylium chloride?
The IUPAC name of 5-diazo-2,3,4,4a,6,7,8,9-octahydro-1H-benzo[7]annulen-9a-ylium chloride (CID 19861216) is 5-diazo-2,3,4,4a,6,7,8,9-octahydro-1H-benzo[7]annulen-9a-ylium chloride.
What is the SMILES notation for 5-diazo-2,3,4,4a,6,7,8,9-octahydro-1H-benzo[7]annulen-9a-ylium chloride?
The canonical SMILES for 5-diazo-2,3,4,4a,6,7,8,9-octahydro-1H-benzo[7]annulen-9a-ylium chloride is [Cl-].[N-]=[N+]=C1CCCC[C+]2CCCCC12.
What is the InChIKey of 5-diazo-2,3,4,4a,6,7,8,9-octahydro-1H-benzo[7]annulen-9a-ylium chloride?
The InChIKey is APKKNVOBXMEWMA-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H17N2.ClH/c12-13-11-8-4-2-6-9-5-1-3-7-10(9)11;/h10H,1-8H2;1H/q+1;/p-1.
What are the key properties of 5-diazo-2,3,4,4a,6,7,8,9-octahydro-1H-benzo[7]annulen-9a-ylium chloride?
5-diazo-2,3,4,4a,6,7,8,9-octahydro-1H-benzo[7]annulen-9a-ylium chloride has a molecular weight of 212.72 g/mol, XLogP of -0.00, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-diazo-2,3,4,4a,6,7,8,9-octahydro-1H-benzo[7]annulen-9a-ylium chloride is sourced from PubChem (CID 19861216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).