4-(aminooxymethyl)benzonitrile

C8H8N2O — CID 14074422

IUPAC4-(aminooxymethyl)benzonitrile
SMILESN#Cc1ccc(CON)cc1
InChIInChI=1S/C8H8N2O/c9-5-7-1-3-8(4-2-7)6-11-10/h1-4H,6,10H2
InChIKeyATBANLOLDZIUOW-UHFFFAOYSA-N
MW148.16 g/mol
LogP0.95
Rot. Bonds2

About 4-(aminooxymethyl)benzonitrile

4-(aminooxymethyl)benzonitrile (PubChem CID 14074422) has the molecular formula C8H8N2O and a molecular weight of 148.16 g/mol. Its IUPAC name is 4-(aminooxymethyl)benzonitrile.

Molecular Properties

Compound Name4-(aminooxymethyl)benzonitrile
PubChem CID14074422
Molecular FormulaC8H8N2O
Molecular Weight148.16 g/mol
Exact Mass148.06
IUPAC Name4-(aminooxymethyl)benzonitrile
SMILESN#Cc1ccc(CON)cc1
InChIInChI=1S/C8H8N2O/c9-5-7-1-3-8(4-2-7)6-11-10/h1-4H,6,10H2
InChIKeyATBANLOLDZIUOW-UHFFFAOYSA-N
XLogP0.95
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.16
LogP ≤ 50.95
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-(aminooxymethyl)benzonitrile?
The IUPAC name of 4-(aminooxymethyl)benzonitrile (CID 14074422) is 4-(aminooxymethyl)benzonitrile.
What is the SMILES notation for 4-(aminooxymethyl)benzonitrile?
The canonical SMILES for 4-(aminooxymethyl)benzonitrile is N#Cc1ccc(CON)cc1.
What is the InChIKey of 4-(aminooxymethyl)benzonitrile?
The InChIKey is ATBANLOLDZIUOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O/c9-5-7-1-3-8(4-2-7)6-11-10/h1-4H,6,10H2.
What are the key properties of 4-(aminooxymethyl)benzonitrile?
4-(aminooxymethyl)benzonitrile has a molecular weight of 148.16 g/mol, XLogP of 0.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminooxymethyl)benzonitrile is sourced from PubChem (CID 14074422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).