1-diazo-2H-s-indacene

C12H8N2 — CID 87920765

IUPAC1-diazo-2H-s-indacene
SMILES[N-]=[N+]=C1CC=c2cc3c(cc21)=CC=C3
InChIInChI=1S/C12H8N2/c13-14-12-5-4-10-6-8-2-1-3-9(8)7-11(10)12/h1-4,6-7H,5H2
InChIKeyAEJIFEWOQOJGFD-UHFFFAOYSA-N
MW180.21 g/mol
LogP0.70
Rot. Bonds

About 1-diazo-2H-s-indacene

1-diazo-2H-s-indacene (PubChem CID 87920765) has the molecular formula C12H8N2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 1-diazo-2H-s-indacene.

Molecular Properties

Compound Name1-diazo-2H-s-indacene
PubChem CID87920765
Molecular FormulaC12H8N2
Molecular Weight180.21 g/mol
Exact Mass180.07
IUPAC Name1-diazo-2H-s-indacene
SMILES[N-]=[N+]=C1CC=c2cc3c(cc21)=CC=C3
InChIInChI=1S/C12H8N2/c13-14-12-5-4-10-6-8-2-1-3-9(8)7-11(10)12/h1-4,6-7H,5H2
InChIKeyAEJIFEWOQOJGFD-UHFFFAOYSA-N
XLogP0.70
TPSA36.40 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 50.70
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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Frequently Asked Questions

What is the IUPAC name of 1-diazo-2H-s-indacene?
The IUPAC name of 1-diazo-2H-s-indacene (CID 87920765) is 1-diazo-2H-s-indacene.
What is the SMILES notation for 1-diazo-2H-s-indacene?
The canonical SMILES for 1-diazo-2H-s-indacene is [N-]=[N+]=C1CC=c2cc3c(cc21)=CC=C3.
What is the InChIKey of 1-diazo-2H-s-indacene?
The InChIKey is AEJIFEWOQOJGFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2/c13-14-12-5-4-10-6-8-2-1-3-9(8)7-11(10)12/h1-4,6-7H,5H2.
What are the key properties of 1-diazo-2H-s-indacene?
1-diazo-2H-s-indacene has a molecular weight of 180.21 g/mol, XLogP of 0.70, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diazo-2H-s-indacene is sourced from PubChem (CID 87920765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).