4-aminooxybenzonitrile

C7H6N2O — CID 6422401

IUPAC4-aminooxybenzonitrile
SMILESN#Cc1ccc(ON)cc1
InChIInChI=1S/C7H6N2O/c8-5-6-1-3-7(10-9)4-2-6/h1-4H,9H2
InChIKeyKJYWSKLWGHSQEP-UHFFFAOYSA-N
MW134.14 g/mol
LogP0.81
Rot. Bonds1

About 4-aminooxybenzonitrile

4-aminooxybenzonitrile (PubChem CID 6422401) has the molecular formula C7H6N2O and a molecular weight of 134.14 g/mol. Its IUPAC name is 4-aminooxybenzonitrile.

Molecular Properties

Compound Name4-aminooxybenzonitrile
PubChem CID6422401
Molecular FormulaC7H6N2O
Molecular Weight134.14 g/mol
Exact Mass134.05
IUPAC Name4-aminooxybenzonitrile
SMILESN#Cc1ccc(ON)cc1
InChIInChI=1S/C7H6N2O/c8-5-6-1-3-7(10-9)4-2-6/h1-4H,9H2
InChIKeyKJYWSKLWGHSQEP-UHFFFAOYSA-N
XLogP0.81
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.14
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-aminooxybenzonitrile?
The IUPAC name of 4-aminooxybenzonitrile (CID 6422401) is 4-aminooxybenzonitrile.
What is the SMILES notation for 4-aminooxybenzonitrile?
The canonical SMILES for 4-aminooxybenzonitrile is N#Cc1ccc(ON)cc1.
What is the InChIKey of 4-aminooxybenzonitrile?
The InChIKey is KJYWSKLWGHSQEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2O/c8-5-6-1-3-7(10-9)4-2-6/h1-4H,9H2.
What are the key properties of 4-aminooxybenzonitrile?
4-aminooxybenzonitrile has a molecular weight of 134.14 g/mol, XLogP of 0.81, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminooxybenzonitrile is sourced from PubChem (CID 6422401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).