(2-deuteriophenyl)-oxido-(phenylhydrazinylidene)azanium

C12H11N3O — CID 137231920

IUPAC(2-deuteriophenyl)-oxido-(phenylhydrazinylidene)azanium
SMILES[2H]c1ccccc1[N+]([O-])=NNc1ccccc1
InChIInChI=1S/C12H11N3O/c16-15(12-9-5-2-6-10-12)14-13-11-7-3-1-4-8-11/h1-10,13H/i9D
InChIKeySHKIYAXXLLCWHH-QOWOAITPSA-N
MW214.25 g/mol
LogP3.31
Rot. Bonds3

About (2-deuteriophenyl)-oxido-(phenylhydrazinylidene)azanium

(2-deuteriophenyl)-oxido-(phenylhydrazinylidene)azanium (PubChem CID 137231920) has the molecular formula C12H11N3O and a molecular weight of 214.25 g/mol. Its IUPAC name is (2-deuteriophenyl)-oxido-(phenylhydrazinylidene)azanium.

Molecular Properties

Compound Name(2-deuteriophenyl)-oxido-(phenylhydrazinylidene)azanium
PubChem CID137231920
Molecular FormulaC12H11N3O
Molecular Weight214.25 g/mol
Exact Mass214.10
IUPAC Name(2-deuteriophenyl)-oxido-(phenylhydrazinylidene)azanium
SMILES[2H]c1ccccc1[N+]([O-])=NNc1ccccc1
InChIInChI=1S/C12H11N3O/c16-15(12-9-5-2-6-10-12)14-13-11-7-3-1-4-8-11/h1-10,13H/i9D
InChIKeySHKIYAXXLLCWHH-QOWOAITPSA-N
XLogP3.31
TPSA50.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.25
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-deuteriophenyl)-oxido-(phenylhydrazinylidene)azanium?
The IUPAC name of (2-deuteriophenyl)-oxido-(phenylhydrazinylidene)azanium (CID 137231920) is (2-deuteriophenyl)-oxido-(phenylhydrazinylidene)azanium.
What is the SMILES notation for (2-deuteriophenyl)-oxido-(phenylhydrazinylidene)azanium?
The canonical SMILES for (2-deuteriophenyl)-oxido-(phenylhydrazinylidene)azanium is [2H]c1ccccc1[N+]([O-])=NNc1ccccc1.
What is the InChIKey of (2-deuteriophenyl)-oxido-(phenylhydrazinylidene)azanium?
The InChIKey is SHKIYAXXLLCWHH-QOWOAITPSA-N. The full InChI is InChI=1S/C12H11N3O/c16-15(12-9-5-2-6-10-12)14-13-11-7-3-1-4-8-11/h1-10,13H/i9D.
What are the key properties of (2-deuteriophenyl)-oxido-(phenylhydrazinylidene)azanium?
(2-deuteriophenyl)-oxido-(phenylhydrazinylidene)azanium has a molecular weight of 214.25 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-deuteriophenyl)-oxido-(phenylhydrazinylidene)azanium is sourced from PubChem (CID 137231920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).