1-benzyl-3-diazonioindol-2-olate

C15H11N3O — CID 11368673

IUPAC1-benzyl-3-diazonioindol-2-olate
SMILESN#[N+]c1c([O-])n(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C15H11N3O/c16-17-14-12-8-4-5-9-13(12)18(15(14)19)10-11-6-2-1-3-7-11/h1-9H,10H2
InChIKeyTUVQJSJIEZDXNX-UHFFFAOYSA-N
MW249.27 g/mol
LogP3.25
Rot. Bonds2

About 1-benzyl-3-diazonioindol-2-olate

1-benzyl-3-diazonioindol-2-olate (PubChem CID 11368673) has the molecular formula C15H11N3O and a molecular weight of 249.27 g/mol. Its IUPAC name is 1-benzyl-3-diazonioindol-2-olate.

Molecular Properties

Compound Name1-benzyl-3-diazonioindol-2-olate
PubChem CID11368673
Molecular FormulaC15H11N3O
Molecular Weight249.27 g/mol
Exact Mass249.09
IUPAC Name1-benzyl-3-diazonioindol-2-olate
SMILESN#[N+]c1c([O-])n(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C15H11N3O/c16-17-14-12-8-4-5-9-13(12)18(15(14)19)10-11-6-2-1-3-7-11/h1-9H,10H2
InChIKeyTUVQJSJIEZDXNX-UHFFFAOYSA-N
XLogP3.25
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Azo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-diazonioindol-2-olate?
The IUPAC name of 1-benzyl-3-diazonioindol-2-olate (CID 11368673) is 1-benzyl-3-diazonioindol-2-olate.
What is the SMILES notation for 1-benzyl-3-diazonioindol-2-olate?
The canonical SMILES for 1-benzyl-3-diazonioindol-2-olate is N#[N+]c1c([O-])n(Cc2ccccc2)c2ccccc12.
What is the InChIKey of 1-benzyl-3-diazonioindol-2-olate?
The InChIKey is TUVQJSJIEZDXNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O/c16-17-14-12-8-4-5-9-13(12)18(15(14)19)10-11-6-2-1-3-7-11/h1-9H,10H2.
What are the key properties of 1-benzyl-3-diazonioindol-2-olate?
1-benzyl-3-diazonioindol-2-olate has a molecular weight of 249.27 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-diazonioindol-2-olate is sourced from PubChem (CID 11368673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).