dimethyl 2-chloro-1-methylimidazole-4,5-dicarboxylate

C8H9ClN2O4 — CID 71279168

IUPACdimethyl 2-chloro-1-methylimidazole-4,5-dicarboxylate
SMILESCOC(=O)c1nc(Cl)n(C)c1C(=O)OC
InChIInChI=1S/C8H9ClN2O4/c1-11-5(7(13)15-3)4(6(12)14-2)10-8(11)9/h1-3H3
InChIKeyBUDJSHGMTXZIOS-UHFFFAOYSA-N
MW232.62 g/mol
LogP0.65
Rot. Bonds2

About dimethyl 2-chloro-1-methylimidazole-4,5-dicarboxylate

dimethyl 2-chloro-1-methylimidazole-4,5-dicarboxylate (PubChem CID 71279168) has the molecular formula C8H9ClN2O4 and a molecular weight of 232.62 g/mol. Its IUPAC name is dimethyl 2-chloro-1-methylimidazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-chloro-1-methylimidazole-4,5-dicarboxylate
PubChem CID71279168
Molecular FormulaC8H9ClN2O4
Molecular Weight232.62 g/mol
Exact Mass232.03
IUPAC Namedimethyl 2-chloro-1-methylimidazole-4,5-dicarboxylate
SMILESCOC(=O)c1nc(Cl)n(C)c1C(=O)OC
InChIInChI=1S/C8H9ClN2O4/c1-11-5(7(13)15-3)4(6(12)14-2)10-8(11)9/h1-3H3
InChIKeyBUDJSHGMTXZIOS-UHFFFAOYSA-N
XLogP0.65
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.62
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl 1-methylimidazole-4,5-dicarboxylate;ethane
CID 143864925
methyl 2,5-dichloro-1,3-oxazole-4-carboxylate
CID 83680359
methyl 4-chloro-3-methoxy-1-methylpyrazole-5-carboxylate
CID 170985573
dimethyl 3,6-diaminopyrazine-2,5-dicarboxylate
CID 15404197
dimethyl 1-[4-(4-chlorophenoxy)phenyl]imidazole-4,5-dicarboxylate
CID 175044351
methyl 2-ethyl-1,5-dimethylimidazole-4-carboxylate
CID 21334856
methyl 5-bromo-1-methyl-2-propan-2-ylimidazole-4-carboxylate
CID 170432111
methyl 3-amino-4,5,6-trichloropyridine-2-carboxylate
CID 86668297
methyl 5-chloro-2-iodo-1H-imidazole-4-carboxylate
CID 130113609
3-(2-carboxy-4-methoxy-5-methoxycarbonyl-1-methylpyrrol-3-yl)-4-methoxy-5-methoxycarbonyl-1-methylpyrrole-2-carboxylic acid
CID 11048137
methyl 1,4,5-trimethylpyrazole-3-carboxylate
CID 144787574
methyl 6-chloro-3-(methoxymethyl)pyridine-2-carboxylate
CID 140938984

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-chloro-1-methylimidazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 2-chloro-1-methylimidazole-4,5-dicarboxylate (CID 71279168) is dimethyl 2-chloro-1-methylimidazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 2-chloro-1-methylimidazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 2-chloro-1-methylimidazole-4,5-dicarboxylate is COC(=O)c1nc(Cl)n(C)c1C(=O)OC.
What is the InChIKey of dimethyl 2-chloro-1-methylimidazole-4,5-dicarboxylate?
The InChIKey is BUDJSHGMTXZIOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN2O4/c1-11-5(7(13)15-3)4(6(12)14-2)10-8(11)9/h1-3H3.
What are the key properties of dimethyl 2-chloro-1-methylimidazole-4,5-dicarboxylate?
dimethyl 2-chloro-1-methylimidazole-4,5-dicarboxylate has a molecular weight of 232.62 g/mol, XLogP of 0.65, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-chloro-1-methylimidazole-4,5-dicarboxylate is sourced from PubChem (CID 71279168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).