4-[4-[(E)-hydroxyiminomethyl]-3-methylphenyl]benzonitrile

C15H12N2O — CID 87782492

IUPAC4-[4-[(E)-hydroxyiminomethyl]-3-methylphenyl]benzonitrile
SMILESCc1cc(-c2ccc(C#N)cc2)ccc1/C=N/O
InChIInChI=1S/C15H12N2O/c1-11-8-14(6-7-15(11)10-17-18)13-4-2-12(9-16)3-5-13/h2-8,10,18H,1H3/b17-10+
InChIKeyBCDBKMXLTRULHW-LICLKQGHSA-N
MW236.27 g/mol
LogP3.34
Rot. Bonds2

About 4-[4-[(E)-hydroxyiminomethyl]-3-methylphenyl]benzonitrile

4-[4-[(E)-hydroxyiminomethyl]-3-methylphenyl]benzonitrile (PubChem CID 87782492) has the molecular formula C15H12N2O and a molecular weight of 236.27 g/mol. Its IUPAC name is 4-[4-[(E)-hydroxyiminomethyl]-3-methylphenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[(E)-hydroxyiminomethyl]-3-methylphenyl]benzonitrile
PubChem CID87782492
Molecular FormulaC15H12N2O
Molecular Weight236.27 g/mol
Exact Mass236.09
IUPAC Name4-[4-[(E)-hydroxyiminomethyl]-3-methylphenyl]benzonitrile
SMILESCc1cc(-c2ccc(C#N)cc2)ccc1/C=N/O
InChIInChI=1S/C15H12N2O/c1-11-8-14(6-7-15(11)10-17-18)13-4-2-12(9-16)3-5-13/h2-8,10,18H,1H3/b17-10+
InChIKeyBCDBKMXLTRULHW-LICLKQGHSA-N
XLogP3.34
TPSA56.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 53.34
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'}

Analyze 4-[4-[(E)-hydroxyiminomethyl]-3-methylphenyl]benzonitrile 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 4-[4-[(E)-hydroxyiminomethyl]-3-methylphenyl]benzonitrile?
The IUPAC name of 4-[4-[(E)-hydroxyiminomethyl]-3-methylphenyl]benzonitrile (CID 87782492) is 4-[4-[(E)-hydroxyiminomethyl]-3-methylphenyl]benzonitrile.
What is the SMILES notation for 4-[4-[(E)-hydroxyiminomethyl]-3-methylphenyl]benzonitrile?
The canonical SMILES for 4-[4-[(E)-hydroxyiminomethyl]-3-methylphenyl]benzonitrile is Cc1cc(-c2ccc(C#N)cc2)ccc1/C=N/O.
What is the InChIKey of 4-[4-[(E)-hydroxyiminomethyl]-3-methylphenyl]benzonitrile?
The InChIKey is BCDBKMXLTRULHW-LICLKQGHSA-N. The full InChI is InChI=1S/C15H12N2O/c1-11-8-14(6-7-15(11)10-17-18)13-4-2-12(9-16)3-5-13/h2-8,10,18H,1H3/b17-10+.
What are the key properties of 4-[4-[(E)-hydroxyiminomethyl]-3-methylphenyl]benzonitrile?
4-[4-[(E)-hydroxyiminomethyl]-3-methylphenyl]benzonitrile has a molecular weight of 236.27 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(E)-hydroxyiminomethyl]-3-methylphenyl]benzonitrile is sourced from PubChem (CID 87782492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).