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

C11H17N2+ — CID 19861217

IUPAC5-diazo-2,3,4,4a,6,7,8,9-octahydro-1H-benzo[7]annulen-9a-ylium
SMILES[N-]=[N+]=C1CCCC[C+]2CCCCC12
InChIInChI=1S/C11H17N2/c12-13-11-8-4-2-6-9-5-1-3-7-10(9)11/h10H,1-8H2/q+1
InChIKeyRDZMSRAIOWTUPV-UHFFFAOYSA-N
MW177.27 g/mol
LogP3.00
Rot. Bonds

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

5-diazo-2,3,4,4a,6,7,8,9-octahydro-1H-benzo[7]annulen-9a-ylium (PubChem CID 19861217) has the molecular formula C11H17N2+ and a molecular weight of 177.27 g/mol. Its IUPAC name is 5-diazo-2,3,4,4a,6,7,8,9-octahydro-1H-benzo[7]annulen-9a-ylium.

Molecular Properties

Compound Name5-diazo-2,3,4,4a,6,7,8,9-octahydro-1H-benzo[7]annulen-9a-ylium
PubChem CID19861217
Molecular FormulaC11H17N2+
Molecular Weight177.27 g/mol
Exact Mass177.14
IUPAC Name5-diazo-2,3,4,4a,6,7,8,9-octahydro-1H-benzo[7]annulen-9a-ylium
SMILES[N-]=[N+]=C1CCCC[C+]2CCCCC12
InChIInChI=1S/C11H17N2/c12-13-11-8-4-2-6-9-5-1-3-7-10(9)11/h10H,1-8H2/q+1
InChIKeyRDZMSRAIOWTUPV-UHFFFAOYSA-N
XLogP3.00
TPSA36.40 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.27
LogP ≤ 53.00
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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Related Compounds

Diazobicyclohexane
CID 23314028
[Cyclohexyl(diazo)methyl]cyclohexane
CID 18676731
5-diazo-2,3,4,4a,6,7,8,9-octahydro-1H-benzo[7]annulen-9a-ylium chloride
CID 19861216
(3-Cyclohexyl-2-diazopropyl)cyclohexane
CID 20728935
4-Diazo-1,2,3,4a,5,6,7,8,9,9a-decahydrobenzo[7]annulene
CID 87189760
2-Diazo-1-methyl-4-propan-2-ylcyclohexane
CID 140030059
1-Cycloheptyl-2-diazocycloheptane
CID 140510878
5-Diazo-1,2,3,4,4a,6,7,8,9,9a-decahydrobenzo[7]annulene
CID 154029645
1-[(1,2,2,3,3,4,4,5,5,6-Decadeuteriocyclohexyl)-diazomethyl]-1,2,2,3,3,4,4,5,5,6-decadeuteriocyclohexane
CID 170576182
1-tert-Butyl-4-diazocyclohexane
CID 15412969
1,2,3,4a,5,6,7,8,9,9a-Decahydrobenzo[7]annulen-4-ylidene(imino)azanium
CID 67945671
(E)-(3-methyl-4-propan-2-ylcyclohexylidene)hydrazine
CID 133621571

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?
The IUPAC name of 5-diazo-2,3,4,4a,6,7,8,9-octahydro-1H-benzo[7]annulen-9a-ylium (CID 19861217) is 5-diazo-2,3,4,4a,6,7,8,9-octahydro-1H-benzo[7]annulen-9a-ylium.
What is the SMILES notation for 5-diazo-2,3,4,4a,6,7,8,9-octahydro-1H-benzo[7]annulen-9a-ylium?
The canonical SMILES for 5-diazo-2,3,4,4a,6,7,8,9-octahydro-1H-benzo[7]annulen-9a-ylium is [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?
The InChIKey is RDZMSRAIOWTUPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N2/c12-13-11-8-4-2-6-9-5-1-3-7-10(9)11/h10H,1-8H2/q+1.
What are the key properties of 5-diazo-2,3,4,4a,6,7,8,9-octahydro-1H-benzo[7]annulen-9a-ylium?
5-diazo-2,3,4,4a,6,7,8,9-octahydro-1H-benzo[7]annulen-9a-ylium has a molecular weight of 177.27 g/mol, XLogP of 3.00, 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 is sourced from PubChem (CID 19861217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).