8-diazo-1,4a-dihydro-s-indacen-4-imine

C12H9N3 — CID 91541240

IUPAC8-diazo-1,4a-dihydro-s-indacen-4-imine
SMILES[H]/N=C1/C2=C(CC=C2)C(=[N+]=[N-])C2=CC=CC21
InChIInChI=1S/C12H9N3/c13-11-7-3-1-5-9(7)12(15-14)10-6-2-4-8(10)11/h1-5,7,13H,6H2/b13-11+
InChIKeyQKDWAGHPCYBRNF-ACCUITESSA-N
MW195.23 g/mol
LogP2.06
Rot. Bonds

About 8-diazo-1,4a-dihydro-s-indacen-4-imine

8-diazo-1,4a-dihydro-s-indacen-4-imine (PubChem CID 91541240) has the molecular formula C12H9N3 and a molecular weight of 195.23 g/mol. Its IUPAC name is 8-diazo-1,4a-dihydro-s-indacen-4-imine.

Molecular Properties

Compound Name8-diazo-1,4a-dihydro-s-indacen-4-imine
PubChem CID91541240
Molecular FormulaC12H9N3
Molecular Weight195.23 g/mol
Exact Mass195.08
IUPAC Name8-diazo-1,4a-dihydro-s-indacen-4-imine
SMILES[H]/N=C1/C2=C(CC=C2)C(=[N+]=[N-])C2=CC=CC21
InChIInChI=1S/C12H9N3/c13-11-7-3-1-5-9(7)12(15-14)10-6-2-4-8(10)11/h1-5,7,13H,6H2/b13-11+
InChIKeyQKDWAGHPCYBRNF-ACCUITESSA-N
XLogP2.06
TPSA60.25 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.23
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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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Frequently Asked Questions

What is the IUPAC name of 8-diazo-1,4a-dihydro-s-indacen-4-imine?
The IUPAC name of 8-diazo-1,4a-dihydro-s-indacen-4-imine (CID 91541240) is 8-diazo-1,4a-dihydro-s-indacen-4-imine.
What is the SMILES notation for 8-diazo-1,4a-dihydro-s-indacen-4-imine?
The canonical SMILES for 8-diazo-1,4a-dihydro-s-indacen-4-imine is [H]/N=C1/C2=C(CC=C2)C(=[N+]=[N-])C2=CC=CC21.
What is the InChIKey of 8-diazo-1,4a-dihydro-s-indacen-4-imine?
The InChIKey is QKDWAGHPCYBRNF-ACCUITESSA-N. The full InChI is InChI=1S/C12H9N3/c13-11-7-3-1-5-9(7)12(15-14)10-6-2-4-8(10)11/h1-5,7,13H,6H2/b13-11+.
What are the key properties of 8-diazo-1,4a-dihydro-s-indacen-4-imine?
8-diazo-1,4a-dihydro-s-indacen-4-imine has a molecular weight of 195.23 g/mol, XLogP of 2.06, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-diazo-1,4a-dihydro-s-indacen-4-imine is sourced from PubChem (CID 91541240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).