1,2,3-benzodiazaphosphol-3-ium 3-oxide

C6H4N2OP+ — CID 173377005

IUPAC1,2,3-benzodiazaphosphol-3-ium 3-oxide
SMILESO=[P+]1N=Nc2ccccc21
InChIInChI=1S/C6H4N2OP/c9-10-6-4-2-1-3-5(6)7-8-10/h1-4H/q+1
InChIKeyDJHURGXCMZBGIA-UHFFFAOYSA-N
MW151.08 g/mol
LogP2.15
Rot. Bonds

About 1,2,3-benzodiazaphosphol-3-ium 3-oxide

1,2,3-benzodiazaphosphol-3-ium 3-oxide (PubChem CID 173377005) has the molecular formula C6H4N2OP+ and a molecular weight of 151.08 g/mol. Its IUPAC name is 1,2,3-benzodiazaphosphol-3-ium 3-oxide.

Molecular Properties

Compound Name1,2,3-benzodiazaphosphol-3-ium 3-oxide
PubChem CID173377005
Molecular FormulaC6H4N2OP+
Molecular Weight151.08 g/mol
Exact Mass151.01
IUPAC Name1,2,3-benzodiazaphosphol-3-ium 3-oxide
SMILESO=[P+]1N=Nc2ccccc21
InChIInChI=1S/C6H4N2OP/c9-10-6-4-2-1-3-5(6)7-8-10/h1-4H/q+1
InChIKeyDJHURGXCMZBGIA-UHFFFAOYSA-N
XLogP2.15
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.08
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2,3-benzodiazaphosphol-3-ium 3-oxide?
The IUPAC name of 1,2,3-benzodiazaphosphol-3-ium 3-oxide (CID 173377005) is 1,2,3-benzodiazaphosphol-3-ium 3-oxide.
What is the SMILES notation for 1,2,3-benzodiazaphosphol-3-ium 3-oxide?
The canonical SMILES for 1,2,3-benzodiazaphosphol-3-ium 3-oxide is O=[P+]1N=Nc2ccccc21.
What is the InChIKey of 1,2,3-benzodiazaphosphol-3-ium 3-oxide?
The InChIKey is DJHURGXCMZBGIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N2OP/c9-10-6-4-2-1-3-5(6)7-8-10/h1-4H/q+1.
What are the key properties of 1,2,3-benzodiazaphosphol-3-ium 3-oxide?
1,2,3-benzodiazaphosphol-3-ium 3-oxide has a molecular weight of 151.08 g/mol, XLogP of 2.15, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-benzodiazaphosphol-3-ium 3-oxide is sourced from PubChem (CID 173377005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).