5-diazo-1,2,3,4,4a,6,7,8,9,9a-decahydrobenzo[7]annulene

C11H18N2 — CID 154029645

IUPAC5-diazo-1,2,3,4,4a,6,7,8,9,9a-decahydrobenzo[7]annulene
SMILES[N-]=[N+]=C1CCCCC2CCCCC12
InChIInChI=1S/C11H18N2/c12-13-11-8-4-2-6-9-5-1-3-7-10(9)11/h9-10H,1-8H2
InChIKeyYJESXUQGNSMCSQ-UHFFFAOYSA-N
MW178.28 g/mol
LogP3.04
Rot. Bonds

About 5-diazo-1,2,3,4,4a,6,7,8,9,9a-decahydrobenzo[7]annulene

5-diazo-1,2,3,4,4a,6,7,8,9,9a-decahydrobenzo[7]annulene (PubChem CID 154029645) has the molecular formula C11H18N2 and a molecular weight of 178.28 g/mol. Its IUPAC name is 5-diazo-1,2,3,4,4a,6,7,8,9,9a-decahydrobenzo[7]annulene.

Molecular Properties

Compound Name5-diazo-1,2,3,4,4a,6,7,8,9,9a-decahydrobenzo[7]annulene
PubChem CID154029645
Molecular FormulaC11H18N2
Molecular Weight178.28 g/mol
Exact Mass178.15
IUPAC Name5-diazo-1,2,3,4,4a,6,7,8,9,9a-decahydrobenzo[7]annulene
SMILES[N-]=[N+]=C1CCCCC2CCCCC12
InChIInChI=1S/C11H18N2/c12-13-11-8-4-2-6-9-5-1-3-7-10(9)11/h9-10H,1-8H2
InChIKeyYJESXUQGNSMCSQ-UHFFFAOYSA-N
XLogP3.04
TPSA36.40 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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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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
5-diazo-2,3,4,4a,6,7,8,9-octahydro-1H-benzo[7]annulen-9a-ylium
CID 19861217
(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
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-1,2,3,4,4a,6,7,8,9,9a-decahydrobenzo[7]annulene?
The IUPAC name of 5-diazo-1,2,3,4,4a,6,7,8,9,9a-decahydrobenzo[7]annulene (CID 154029645) is 5-diazo-1,2,3,4,4a,6,7,8,9,9a-decahydrobenzo[7]annulene.
What is the SMILES notation for 5-diazo-1,2,3,4,4a,6,7,8,9,9a-decahydrobenzo[7]annulene?
The canonical SMILES for 5-diazo-1,2,3,4,4a,6,7,8,9,9a-decahydrobenzo[7]annulene is [N-]=[N+]=C1CCCCC2CCCCC12.
What is the InChIKey of 5-diazo-1,2,3,4,4a,6,7,8,9,9a-decahydrobenzo[7]annulene?
The InChIKey is YJESXUQGNSMCSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2/c12-13-11-8-4-2-6-9-5-1-3-7-10(9)11/h9-10H,1-8H2.
What are the key properties of 5-diazo-1,2,3,4,4a,6,7,8,9,9a-decahydrobenzo[7]annulene?
5-diazo-1,2,3,4,4a,6,7,8,9,9a-decahydrobenzo[7]annulene has a molecular weight of 178.28 g/mol, XLogP of 3.04, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-diazo-1,2,3,4,4a,6,7,8,9,9a-decahydrobenzo[7]annulene is sourced from PubChem (CID 154029645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).