2-hydroxyimino-2-(4-methylphenyl)acetonitrile

C9H8N2O — CID 74057421

IUPAC2-hydroxyimino-2-(4-methylphenyl)acetonitrile
SMILESCc1ccc(C(C#N)=NO)cc1
InChIInChI=1S/C9H8N2O/c1-7-2-4-8(5-3-7)9(6-10)11-12/h2-5,12H,1H3
InChIKeyYUYQXNGEMBMREG-UHFFFAOYSA-N
MW160.18 g/mol
LogP1.70
Rot. Bonds1

About 2-hydroxyimino-2-(4-methylphenyl)acetonitrile

2-hydroxyimino-2-(4-methylphenyl)acetonitrile (PubChem CID 74057421) has the molecular formula C9H8N2O and a molecular weight of 160.18 g/mol. Its IUPAC name is 2-hydroxyimino-2-(4-methylphenyl)acetonitrile.

Molecular Properties

Compound Name2-hydroxyimino-2-(4-methylphenyl)acetonitrile
PubChem CID74057421
Molecular FormulaC9H8N2O
Molecular Weight160.18 g/mol
Exact Mass160.06
IUPAC Name2-hydroxyimino-2-(4-methylphenyl)acetonitrile
SMILESCc1ccc(C(C#N)=NO)cc1
InChIInChI=1S/C9H8N2O/c1-7-2-4-8(5-3-7)9(6-10)11-12/h2-5,12H,1H3
InChIKeyYUYQXNGEMBMREG-UHFFFAOYSA-N
XLogP1.70
TPSA56.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.18
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxyimino-2-(4-methylphenyl)acetonitrile?
The IUPAC name of 2-hydroxyimino-2-(4-methylphenyl)acetonitrile (CID 74057421) is 2-hydroxyimino-2-(4-methylphenyl)acetonitrile.
What is the SMILES notation for 2-hydroxyimino-2-(4-methylphenyl)acetonitrile?
The canonical SMILES for 2-hydroxyimino-2-(4-methylphenyl)acetonitrile is Cc1ccc(C(C#N)=NO)cc1.
What is the InChIKey of 2-hydroxyimino-2-(4-methylphenyl)acetonitrile?
The InChIKey is YUYQXNGEMBMREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O/c1-7-2-4-8(5-3-7)9(6-10)11-12/h2-5,12H,1H3.
What are the key properties of 2-hydroxyimino-2-(4-methylphenyl)acetonitrile?
2-hydroxyimino-2-(4-methylphenyl)acetonitrile has a molecular weight of 160.18 g/mol, XLogP of 1.70, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyimino-2-(4-methylphenyl)acetonitrile is sourced from PubChem (CID 74057421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).