1-[(2-chloro-4-ethenylphenyl)methyl]-2-methylimidazole

C13H13ClN2 — CID 57323140

IUPAC1-[(2-chloro-4-ethenylphenyl)methyl]-2-methylimidazole
SMILESC=Cc1ccc(Cn2ccnc2C)c(Cl)c1
InChIInChI=1S/C13H13ClN2/c1-3-11-4-5-12(13(14)8-11)9-16-7-6-15-10(16)2/h3-8H,1,9H2,2H3
InChIKeyQCCBXNKIEGLBHU-UHFFFAOYSA-N
MW232.71 g/mol
LogP3.54
Rot. Bonds3

About 1-[(2-chloro-4-ethenylphenyl)methyl]-2-methylimidazole

1-[(2-chloro-4-ethenylphenyl)methyl]-2-methylimidazole (PubChem CID 57323140) has the molecular formula C13H13ClN2 and a molecular weight of 232.71 g/mol. Its IUPAC name is 1-[(2-chloro-4-ethenylphenyl)methyl]-2-methylimidazole.

Molecular Properties

Compound Name1-[(2-chloro-4-ethenylphenyl)methyl]-2-methylimidazole
PubChem CID57323140
Molecular FormulaC13H13ClN2
Molecular Weight232.71 g/mol
Exact Mass232.08
IUPAC Name1-[(2-chloro-4-ethenylphenyl)methyl]-2-methylimidazole
SMILESC=Cc1ccc(Cn2ccnc2C)c(Cl)c1
InChIInChI=1S/C13H13ClN2/c1-3-11-4-5-12(13(14)8-11)9-16-7-6-15-10(16)2/h3-8H,1,9H2,2H3
InChIKeyQCCBXNKIEGLBHU-UHFFFAOYSA-N
XLogP3.54
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.71
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-4-ethenylphenyl)methyl]-2-methylimidazole?
The IUPAC name of 1-[(2-chloro-4-ethenylphenyl)methyl]-2-methylimidazole (CID 57323140) is 1-[(2-chloro-4-ethenylphenyl)methyl]-2-methylimidazole.
What is the SMILES notation for 1-[(2-chloro-4-ethenylphenyl)methyl]-2-methylimidazole?
The canonical SMILES for 1-[(2-chloro-4-ethenylphenyl)methyl]-2-methylimidazole is C=Cc1ccc(Cn2ccnc2C)c(Cl)c1.
What is the InChIKey of 1-[(2-chloro-4-ethenylphenyl)methyl]-2-methylimidazole?
The InChIKey is QCCBXNKIEGLBHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2/c1-3-11-4-5-12(13(14)8-11)9-16-7-6-15-10(16)2/h3-8H,1,9H2,2H3.
What are the key properties of 1-[(2-chloro-4-ethenylphenyl)methyl]-2-methylimidazole?
1-[(2-chloro-4-ethenylphenyl)methyl]-2-methylimidazole has a molecular weight of 232.71 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-4-ethenylphenyl)methyl]-2-methylimidazole is sourced from PubChem (CID 57323140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).