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

C11H18N2 — CID 87189760

IUPAC4-diazo-1,2,3,4a,5,6,7,8,9,9a-decahydrobenzo[7]annulene
SMILES[N-]=[N+]=C1CCCC2CCCCCC12
InChIInChI=1S/C11H18N2/c12-13-11-8-4-6-9-5-2-1-3-7-10(9)11/h9-10H,1-8H2
InChIKeyMQGHIBRTRDSDEW-UHFFFAOYSA-N
MW178.28 g/mol
LogP3.04
Rot. Bonds

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

4-diazo-1,2,3,4a,5,6,7,8,9,9a-decahydrobenzo[7]annulene (PubChem CID 87189760) has the molecular formula C11H18N2 and a molecular weight of 178.28 g/mol. Its IUPAC name is 4-diazo-1,2,3,4a,5,6,7,8,9,9a-decahydrobenzo[7]annulene.

Molecular Properties

Compound Name4-diazo-1,2,3,4a,5,6,7,8,9,9a-decahydrobenzo[7]annulene
PubChem CID87189760
Molecular FormulaC11H18N2
Molecular Weight178.28 g/mol
Exact Mass178.15
IUPAC Name4-diazo-1,2,3,4a,5,6,7,8,9,9a-decahydrobenzo[7]annulene
SMILES[N-]=[N+]=C1CCCC2CCCCCC12
InChIInChI=1S/C11H18N2/c12-13-11-8-4-6-9-5-2-1-3-7-10(9)11/h9-10H,1-8H2
InChIKeyMQGHIBRTRDSDEW-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-diazo-1,2,3,4a,5,6,7,8,9,9a-decahydrobenzo[7]annulene?
The IUPAC name of 4-diazo-1,2,3,4a,5,6,7,8,9,9a-decahydrobenzo[7]annulene (CID 87189760) is 4-diazo-1,2,3,4a,5,6,7,8,9,9a-decahydrobenzo[7]annulene.
What is the SMILES notation for 4-diazo-1,2,3,4a,5,6,7,8,9,9a-decahydrobenzo[7]annulene?
The canonical SMILES for 4-diazo-1,2,3,4a,5,6,7,8,9,9a-decahydrobenzo[7]annulene is [N-]=[N+]=C1CCCC2CCCCCC12.
What is the InChIKey of 4-diazo-1,2,3,4a,5,6,7,8,9,9a-decahydrobenzo[7]annulene?
The InChIKey is MQGHIBRTRDSDEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2/c12-13-11-8-4-6-9-5-2-1-3-7-10(9)11/h9-10H,1-8H2.
What are the key properties of 4-diazo-1,2,3,4a,5,6,7,8,9,9a-decahydrobenzo[7]annulene?
4-diazo-1,2,3,4a,5,6,7,8,9,9a-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 4-diazo-1,2,3,4a,5,6,7,8,9,9a-decahydrobenzo[7]annulene is sourced from PubChem (CID 87189760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).