3-aminooxybenzonitrile

C7H6N2O — CID 15326528

IUPAC3-aminooxybenzonitrile
SMILESN#Cc1cccc(ON)c1
InChIInChI=1S/C7H6N2O/c8-5-6-2-1-3-7(4-6)10-9/h1-4H,9H2
InChIKeyCDCPLKWOOTYWFB-UHFFFAOYSA-N
MW134.14 g/mol
LogP0.81
Rot. Bonds1

About 3-aminooxybenzonitrile

3-aminooxybenzonitrile (PubChem CID 15326528) has the molecular formula C7H6N2O and a molecular weight of 134.14 g/mol. Its IUPAC name is 3-aminooxybenzonitrile.

Molecular Properties

Compound Name3-aminooxybenzonitrile
PubChem CID15326528
Molecular FormulaC7H6N2O
Molecular Weight134.14 g/mol
Exact Mass134.05
IUPAC Name3-aminooxybenzonitrile
SMILESN#Cc1cccc(ON)c1
InChIInChI=1S/C7H6N2O/c8-5-6-2-1-3-7(4-6)10-9/h1-4H,9H2
InChIKeyCDCPLKWOOTYWFB-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'}

Analyze 3-aminooxybenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-aminooxybenzonitrile?
The IUPAC name of 3-aminooxybenzonitrile (CID 15326528) is 3-aminooxybenzonitrile.
What is the SMILES notation for 3-aminooxybenzonitrile?
The canonical SMILES for 3-aminooxybenzonitrile is N#Cc1cccc(ON)c1.
What is the InChIKey of 3-aminooxybenzonitrile?
The InChIKey is CDCPLKWOOTYWFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2O/c8-5-6-2-1-3-7(4-6)10-9/h1-4H,9H2.
What are the key properties of 3-aminooxybenzonitrile?
3-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 3-aminooxybenzonitrile is sourced from PubChem (CID 15326528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).