1,4-dimethyl-2-[2-(3-methylphenyl)ethynyl]imidazole

C14H14N2 — CID 22271733

IUPAC1,4-dimethyl-2-[2-(3-methylphenyl)ethynyl]imidazole
SMILESCc1cccc(C#Cc2nc(C)cn2C)c1
InChIInChI=1S/C14H14N2/c1-11-5-4-6-13(9-11)7-8-14-15-12(2)10-16(14)3/h4-6,9-10H,1-3H3
InChIKeyJUYCAHKBQBNLEG-UHFFFAOYSA-N
MW210.28 g/mol
LogP2.44
Rot. Bonds

About 1,4-dimethyl-2-[2-(3-methylphenyl)ethynyl]imidazole

1,4-dimethyl-2-[2-(3-methylphenyl)ethynyl]imidazole (PubChem CID 22271733) has the molecular formula C14H14N2 and a molecular weight of 210.28 g/mol. Its IUPAC name is 1,4-dimethyl-2-[2-(3-methylphenyl)ethynyl]imidazole.

Molecular Properties

Compound Name1,4-dimethyl-2-[2-(3-methylphenyl)ethynyl]imidazole
PubChem CID22271733
Molecular FormulaC14H14N2
Molecular Weight210.28 g/mol
Exact Mass210.12
IUPAC Name1,4-dimethyl-2-[2-(3-methylphenyl)ethynyl]imidazole
SMILESCc1cccc(C#Cc2nc(C)cn2C)c1
InChIInChI=1S/C14H14N2/c1-11-5-4-6-13(9-11)7-8-14-15-12(2)10-16(14)3/h4-6,9-10H,1-3H3
InChIKeyJUYCAHKBQBNLEG-UHFFFAOYSA-N
XLogP2.44
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1,4-dimethyl-2-[2-(3-methylphenyl)ethynyl]imidazole?
The IUPAC name of 1,4-dimethyl-2-[2-(3-methylphenyl)ethynyl]imidazole (CID 22271733) is 1,4-dimethyl-2-[2-(3-methylphenyl)ethynyl]imidazole.
What is the SMILES notation for 1,4-dimethyl-2-[2-(3-methylphenyl)ethynyl]imidazole?
The canonical SMILES for 1,4-dimethyl-2-[2-(3-methylphenyl)ethynyl]imidazole is Cc1cccc(C#Cc2nc(C)cn2C)c1.
What is the InChIKey of 1,4-dimethyl-2-[2-(3-methylphenyl)ethynyl]imidazole?
The InChIKey is JUYCAHKBQBNLEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2/c1-11-5-4-6-13(9-11)7-8-14-15-12(2)10-16(14)3/h4-6,9-10H,1-3H3.
What are the key properties of 1,4-dimethyl-2-[2-(3-methylphenyl)ethynyl]imidazole?
1,4-dimethyl-2-[2-(3-methylphenyl)ethynyl]imidazole has a molecular weight of 210.28 g/mol, XLogP of 2.44, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-2-[2-(3-methylphenyl)ethynyl]imidazole is sourced from PubChem (CID 22271733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).