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

C10H13ClN2O2 — CID 170499480

IUPACmethyl 4-(4-chlorobut-1-enyl)-1-methylimidazole-2-carboxylate
SMILESCOC(=O)c1nc(C=CCCCl)cn1C
InChIInChI=1S/C10H13ClN2O2/c1-13-7-8(5-3-4-6-11)12-9(13)10(14)15-2/h3,5,7H,4,6H2,1-2H3
InChIKeyKNRWJDZQCBHHST-UHFFFAOYSA-N
MW228.68 g/mol
LogP1.85
Rot. Bonds4

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

methyl 4-(4-chlorobut-1-enyl)-1-methylimidazole-2-carboxylate (PubChem CID 170499480) has the molecular formula C10H13ClN2O2 and a molecular weight of 228.68 g/mol. Its IUPAC name is methyl 4-(4-chlorobut-1-enyl)-1-methylimidazole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-chlorobut-1-enyl)-1-methylimidazole-2-carboxylate
PubChem CID170499480
Molecular FormulaC10H13ClN2O2
Molecular Weight228.68 g/mol
Exact Mass228.07
IUPAC Namemethyl 4-(4-chlorobut-1-enyl)-1-methylimidazole-2-carboxylate
SMILESCOC(=O)c1nc(C=CCCCl)cn1C
InChIInChI=1S/C10H13ClN2O2/c1-13-7-8(5-3-4-6-11)12-9(13)10(14)15-2/h3,5,7H,4,6H2,1-2H3
InChIKeyKNRWJDZQCBHHST-UHFFFAOYSA-N
XLogP1.85
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.68
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(4-bromobut-1-enyl)-1-methylimidazole-2-carboxylate
CID 170497785
methyl 1-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]imidazole-2-carboxylate
CID 169467852
methyl 4-(4-chlorobut-1-ynyl)-1-methylimidazole-2-carboxylate
CID 170468077
methyl 2-(4-chlorobut-1-enyl)pyridine-4-carboxylate
CID 170499563
methyl 2-(4-chlorobut-1-enyl)-1,3-thiazole-4-carboxylate
CID 170499206
methyl 4-(1,2-dihydroxy-4-sulfanylbutyl)-1-methylimidazole-2-carboxylate
CID 171874471
6-(4-chlorobut-1-enyl)pyridine-2-carboxylic acid
CID 170499212
methyl 6-(3-chloroprop-1-enyl)pyridine-3-carboxylate
CID 169477730
methyl 6-(3-hydroxyprop-1-enyl)pyridine-2-carboxylate
CID 169453691
N-[4-(4-chlorobut-1-enyl)phenyl]acetamide
CID 170499596
methyl 4-(3-azido-1,2-dihydroxypropyl)-1-methylimidazole-2-carboxylate
CID 170826400
N-[4-(4-chlorobut-1-enyl)phenyl]-3-oxobutanamide
CID 170500064

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-chlorobut-1-enyl)-1-methylimidazole-2-carboxylate?
The IUPAC name of methyl 4-(4-chlorobut-1-enyl)-1-methylimidazole-2-carboxylate (CID 170499480) is methyl 4-(4-chlorobut-1-enyl)-1-methylimidazole-2-carboxylate.
What is the SMILES notation for methyl 4-(4-chlorobut-1-enyl)-1-methylimidazole-2-carboxylate?
The canonical SMILES for methyl 4-(4-chlorobut-1-enyl)-1-methylimidazole-2-carboxylate is COC(=O)c1nc(C=CCCCl)cn1C.
What is the InChIKey of methyl 4-(4-chlorobut-1-enyl)-1-methylimidazole-2-carboxylate?
The InChIKey is KNRWJDZQCBHHST-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2O2/c1-13-7-8(5-3-4-6-11)12-9(13)10(14)15-2/h3,5,7H,4,6H2,1-2H3.
What are the key properties of methyl 4-(4-chlorobut-1-enyl)-1-methylimidazole-2-carboxylate?
methyl 4-(4-chlorobut-1-enyl)-1-methylimidazole-2-carboxylate has a molecular weight of 228.68 g/mol, XLogP of 1.85, 4 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-enyl)-1-methylimidazole-2-carboxylate is sourced from PubChem (CID 170499480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).