phenoxyazanium chloride

C6H8ClNO — CID 10964649

IUPACphenoxyazanium chloride
SMILES[Cl-].[NH3+]Oc1ccccc1
InChIInChI=1S/C6H8NO.ClH/c7-8-6-4-2-1-3-5-6;/h1-5H,7H3;1H/q+1;/p-1
InChIKeyCOVGQVQKTXYNGY-UHFFFAOYSA-M
MW145.59 g/mol
LogP-2.77
Rot. Bonds1

About phenoxyazanium chloride

phenoxyazanium chloride (PubChem CID 10964649) has the molecular formula C6H8ClNO and a molecular weight of 145.59 g/mol. Its IUPAC name is phenoxyazanium chloride.

Molecular Properties

Compound Namephenoxyazanium chloride
PubChem CID10964649
Molecular FormulaC6H8ClNO
Molecular Weight145.59 g/mol
Exact Mass145.03
IUPAC Namephenoxyazanium chloride
SMILES[Cl-].[NH3+]Oc1ccccc1
InChIInChI=1S/C6H8NO.ClH/c7-8-6-4-2-1-3-5-6;/h1-5H,7H3;1H/q+1;/p-1
InChIKeyCOVGQVQKTXYNGY-UHFFFAOYSA-M
XLogP-2.77
TPSA36.87 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.59
LogP ≤ 5-2.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phenoxyazanium chloride?
The IUPAC name of phenoxyazanium chloride (CID 10964649) is phenoxyazanium chloride.
What is the SMILES notation for phenoxyazanium chloride?
The canonical SMILES for phenoxyazanium chloride is [Cl-].[NH3+]Oc1ccccc1.
What is the InChIKey of phenoxyazanium chloride?
The InChIKey is COVGQVQKTXYNGY-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H8NO.ClH/c7-8-6-4-2-1-3-5-6;/h1-5H,7H3;1H/q+1;/p-1.
What are the key properties of phenoxyazanium chloride?
phenoxyazanium chloride has a molecular weight of 145.59 g/mol, XLogP of -2.77, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for phenoxyazanium chloride is sourced from PubChem (CID 10964649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).