methyl 2-(chloromethyl)-3-[(3-methylimidazol-4-yl)methyl]benzimidazole-5-carboxylate

C15H15ClN4O2 — CID 134611227

IUPACmethyl 2-(chloromethyl)-3-[(3-methylimidazol-4-yl)methyl]benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(CCl)n(Cc3cncn3C)c2c1
InChIInChI=1S/C15H15ClN4O2/c1-19-9-17-7-11(19)8-20-13-5-10(15(21)22-2)3-4-12(13)18-14(20)6-16/h3-5,7,9H,6,8H2,1-2H3
InChIKeyIXBZCNQTENPZQY-UHFFFAOYSA-N
MW318.76 g/mol
LogP2.34
Rot. Bonds4

About methyl 2-(chloromethyl)-3-[(3-methylimidazol-4-yl)methyl]benzimidazole-5-carboxylate

methyl 2-(chloromethyl)-3-[(3-methylimidazol-4-yl)methyl]benzimidazole-5-carboxylate (PubChem CID 134611227) has the molecular formula C15H15ClN4O2 and a molecular weight of 318.76 g/mol. Its IUPAC name is methyl 2-(chloromethyl)-3-[(3-methylimidazol-4-yl)methyl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(chloromethyl)-3-[(3-methylimidazol-4-yl)methyl]benzimidazole-5-carboxylate
PubChem CID134611227
Molecular FormulaC15H15ClN4O2
Molecular Weight318.76 g/mol
Exact Mass318.09
IUPAC Namemethyl 2-(chloromethyl)-3-[(3-methylimidazol-4-yl)methyl]benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(CCl)n(Cc3cncn3C)c2c1
InChIInChI=1S/C15H15ClN4O2/c1-19-9-17-7-11(19)8-20-13-5-10(15(21)22-2)3-4-12(13)18-14(20)6-16/h3-5,7,9H,6,8H2,1-2H3
InChIKeyIXBZCNQTENPZQY-UHFFFAOYSA-N
XLogP2.34
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.76
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(chloromethyl)-3-[(3-methylimidazol-4-yl)methyl]benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-(chloromethyl)-3-[(3-methylimidazol-4-yl)methyl]benzimidazole-5-carboxylate (CID 134611227) is methyl 2-(chloromethyl)-3-[(3-methylimidazol-4-yl)methyl]benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-(chloromethyl)-3-[(3-methylimidazol-4-yl)methyl]benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-(chloromethyl)-3-[(3-methylimidazol-4-yl)methyl]benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(CCl)n(Cc3cncn3C)c2c1.
What is the InChIKey of methyl 2-(chloromethyl)-3-[(3-methylimidazol-4-yl)methyl]benzimidazole-5-carboxylate?
The InChIKey is IXBZCNQTENPZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN4O2/c1-19-9-17-7-11(19)8-20-13-5-10(15(21)22-2)3-4-12(13)18-14(20)6-16/h3-5,7,9H,6,8H2,1-2H3.
What are the key properties of methyl 2-(chloromethyl)-3-[(3-methylimidazol-4-yl)methyl]benzimidazole-5-carboxylate?
methyl 2-(chloromethyl)-3-[(3-methylimidazol-4-yl)methyl]benzimidazole-5-carboxylate has a molecular weight of 318.76 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(chloromethyl)-3-[(3-methylimidazol-4-yl)methyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 134611227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).