3-[2-(3-methylphenyl)ethynyl]-4H-imidazo[5,1-c][1,4]benzoxazine

C19H14N2O — CID 118732213

IUPAC3-[2-(3-methylphenyl)ethynyl]-4H-imidazo[5,1-c][1,4]benzoxazine
SMILESCc1cccc(C#Cc2ncn3c2COc2ccccc2-3)c1
InChIInChI=1S/C19H14N2O/c1-14-5-4-6-15(11-14)9-10-16-18-12-22-19-8-3-2-7-17(19)21(18)13-20-16/h2-8,11,13H,12H2,1H3
InChIKeyGEFDSAOHFGLQEZ-UHFFFAOYSA-N
MW286.33 g/mol
LogP3.47
Rot. Bonds

About 3-[2-(3-methylphenyl)ethynyl]-4H-imidazo[5,1-c][1,4]benzoxazine

3-[2-(3-methylphenyl)ethynyl]-4H-imidazo[5,1-c][1,4]benzoxazine (PubChem CID 118732213) has the molecular formula C19H14N2O and a molecular weight of 286.33 g/mol. Its IUPAC name is 3-[2-(3-methylphenyl)ethynyl]-4H-imidazo[5,1-c][1,4]benzoxazine.

Molecular Properties

Compound Name3-[2-(3-methylphenyl)ethynyl]-4H-imidazo[5,1-c][1,4]benzoxazine
PubChem CID118732213
Molecular FormulaC19H14N2O
Molecular Weight286.33 g/mol
Exact Mass286.11
IUPAC Name3-[2-(3-methylphenyl)ethynyl]-4H-imidazo[5,1-c][1,4]benzoxazine
SMILESCc1cccc(C#Cc2ncn3c2COc2ccccc2-3)c1
InChIInChI=1S/C19H14N2O/c1-14-5-4-6-15(11-14)9-10-16-18-12-22-19-8-3-2-7-17(19)21(18)13-20-16/h2-8,11,13H,12H2,1H3
InChIKeyGEFDSAOHFGLQEZ-UHFFFAOYSA-N
XLogP3.47
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-methylphenyl)ethynyl]-4H-imidazo[5,1-c][1,4]benzoxazine?
The IUPAC name of 3-[2-(3-methylphenyl)ethynyl]-4H-imidazo[5,1-c][1,4]benzoxazine (CID 118732213) is 3-[2-(3-methylphenyl)ethynyl]-4H-imidazo[5,1-c][1,4]benzoxazine.
What is the SMILES notation for 3-[2-(3-methylphenyl)ethynyl]-4H-imidazo[5,1-c][1,4]benzoxazine?
The canonical SMILES for 3-[2-(3-methylphenyl)ethynyl]-4H-imidazo[5,1-c][1,4]benzoxazine is Cc1cccc(C#Cc2ncn3c2COc2ccccc2-3)c1.
What is the InChIKey of 3-[2-(3-methylphenyl)ethynyl]-4H-imidazo[5,1-c][1,4]benzoxazine?
The InChIKey is GEFDSAOHFGLQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O/c1-14-5-4-6-15(11-14)9-10-16-18-12-22-19-8-3-2-7-17(19)21(18)13-20-16/h2-8,11,13H,12H2,1H3.
What are the key properties of 3-[2-(3-methylphenyl)ethynyl]-4H-imidazo[5,1-c][1,4]benzoxazine?
3-[2-(3-methylphenyl)ethynyl]-4H-imidazo[5,1-c][1,4]benzoxazine has a molecular weight of 286.33 g/mol, XLogP of 3.47, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-methylphenyl)ethynyl]-4H-imidazo[5,1-c][1,4]benzoxazine is sourced from PubChem (CID 118732213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).