3-aminooxy-4-methylbenzonitrile

C8H8N2O — CID 130500377

IUPAC3-aminooxy-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1ON
InChIInChI=1S/C8H8N2O/c1-6-2-3-7(5-9)4-8(6)11-10/h2-4H,10H2,1H3
InChIKeyOYBUITXTEUXSHG-UHFFFAOYSA-N
MW148.16 g/mol
LogP1.12
Rot. Bonds1

About 3-aminooxy-4-methylbenzonitrile

3-aminooxy-4-methylbenzonitrile (PubChem CID 130500377) has the molecular formula C8H8N2O and a molecular weight of 148.16 g/mol. Its IUPAC name is 3-aminooxy-4-methylbenzonitrile.

Molecular Properties

Compound Name3-aminooxy-4-methylbenzonitrile
PubChem CID130500377
Molecular FormulaC8H8N2O
Molecular Weight148.16 g/mol
Exact Mass148.06
IUPAC Name3-aminooxy-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1ON
InChIInChI=1S/C8H8N2O/c1-6-2-3-7(5-9)4-8(6)11-10/h2-4H,10H2,1H3
InChIKeyOYBUITXTEUXSHG-UHFFFAOYSA-N
XLogP1.12
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.16
LogP ≤ 51.12
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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Related Compounds

4-methyl-3-propan-2-yloxybenzonitrile
CID 18424073
4-amino-3-(2,5-dimethylphenoxy)benzonitrile
CID 113444292
4-methyl-3-(methylsulfanylmethoxy)benzonitrile
CID 131020707
4-methyl-3-prop-2-ynoxybenzonitrile
CID 104841829
3-(1-aminopropan-2-yloxy)-4-methylbenzonitrile
CID 107658257
4-methyl-3-pyrimidin-2-yloxybenzonitrile
CID 70098309
3-(2,2-difluoroethoxy)-4-methylbenzonitrile
CID 104853689
3-[(2-cyano-5-fluorophenyl)methoxy]-4-methylbenzonitrile
CID 103760048
4-(5-cyano-2-methylphenoxy)butanoic acid
CID 107654879
CID 59749252
CID 59749252
4-methyl-3-(oxiran-2-ylmethoxy)benzonitrile
CID 107657547
3-(6-chlorohexoxy)-4-methylbenzonitrile
CID 107657561

Frequently Asked Questions

What is the IUPAC name of 3-aminooxy-4-methylbenzonitrile?
The IUPAC name of 3-aminooxy-4-methylbenzonitrile (CID 130500377) is 3-aminooxy-4-methylbenzonitrile.
What is the SMILES notation for 3-aminooxy-4-methylbenzonitrile?
The canonical SMILES for 3-aminooxy-4-methylbenzonitrile is Cc1ccc(C#N)cc1ON.
What is the InChIKey of 3-aminooxy-4-methylbenzonitrile?
The InChIKey is OYBUITXTEUXSHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O/c1-6-2-3-7(5-9)4-8(6)11-10/h2-4H,10H2,1H3.
What are the key properties of 3-aminooxy-4-methylbenzonitrile?
3-aminooxy-4-methylbenzonitrile has a molecular weight of 148.16 g/mol, XLogP of 1.12, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminooxy-4-methylbenzonitrile is sourced from PubChem (CID 130500377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).