methyl 4-(4-chlorobut-1-ynyl)-1-methylimidazole-2-carboxylate

C10H11ClN2O2 — CID 170468077

IUPACmethyl 4-(4-chlorobut-1-ynyl)-1-methylimidazole-2-carboxylate
SMILESCOC(=O)c1nc(C#CCCCl)cn1C
InChIInChI=1S/C10H11ClN2O2/c1-13-7-8(5-3-4-6-11)12-9(13)10(14)15-2/h7H,4,6H2,1-2H3
InChIKeyJJATURPMLDXQDY-UHFFFAOYSA-N
MW226.66 g/mol
LogP1.19
Rot. Bonds2

About methyl 4-(4-chlorobut-1-ynyl)-1-methylimidazole-2-carboxylate

methyl 4-(4-chlorobut-1-ynyl)-1-methylimidazole-2-carboxylate (PubChem CID 170468077) has the molecular formula C10H11ClN2O2 and a molecular weight of 226.66 g/mol. Its IUPAC name is methyl 4-(4-chlorobut-1-ynyl)-1-methylimidazole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-chlorobut-1-ynyl)-1-methylimidazole-2-carboxylate
PubChem CID170468077
Molecular FormulaC10H11ClN2O2
Molecular Weight226.66 g/mol
Exact Mass226.05
IUPAC Namemethyl 4-(4-chlorobut-1-ynyl)-1-methylimidazole-2-carboxylate
SMILESCOC(=O)c1nc(C#CCCCl)cn1C
InChIInChI=1S/C10H11ClN2O2/c1-13-7-8(5-3-4-6-11)12-9(13)10(14)15-2/h7H,4,6H2,1-2H3
InChIKeyJJATURPMLDXQDY-UHFFFAOYSA-N
XLogP1.19
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.66
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-chlorobut-1-ynyl)-1-methylimidazole-2-carboxylate?
The IUPAC name of methyl 4-(4-chlorobut-1-ynyl)-1-methylimidazole-2-carboxylate (CID 170468077) is methyl 4-(4-chlorobut-1-ynyl)-1-methylimidazole-2-carboxylate.
What is the SMILES notation for methyl 4-(4-chlorobut-1-ynyl)-1-methylimidazole-2-carboxylate?
The canonical SMILES for methyl 4-(4-chlorobut-1-ynyl)-1-methylimidazole-2-carboxylate is COC(=O)c1nc(C#CCCCl)cn1C.
What is the InChIKey of methyl 4-(4-chlorobut-1-ynyl)-1-methylimidazole-2-carboxylate?
The InChIKey is JJATURPMLDXQDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2O2/c1-13-7-8(5-3-4-6-11)12-9(13)10(14)15-2/h7H,4,6H2,1-2H3.
What are the key properties of methyl 4-(4-chlorobut-1-ynyl)-1-methylimidazole-2-carboxylate?
methyl 4-(4-chlorobut-1-ynyl)-1-methylimidazole-2-carboxylate has a molecular weight of 226.66 g/mol, XLogP of 1.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-chlorobut-1-ynyl)-1-methylimidazole-2-carboxylate is sourced from PubChem (CID 170468077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).