methyl 1-(acetyloxymethyl)-4,5-dichloroimidazole-2-carboxylate

C8H8Cl2N2O4 — CID 57307997

IUPACmethyl 1-(acetyloxymethyl)-4,5-dichloroimidazole-2-carboxylate
SMILESCOC(=O)c1nc(Cl)c(Cl)n1COC(C)=O
InChIInChI=1S/C8H8Cl2N2O4/c1-4(13)16-3-12-6(10)5(9)11-7(12)8(14)15-2/h3H2,1-2H3
InChIKeyWRFYRNMKKBFPTN-UHFFFAOYSA-N
MW267.07 g/mol
LogP1.50
Rot. Bonds3

About methyl 1-(acetyloxymethyl)-4,5-dichloroimidazole-2-carboxylate

methyl 1-(acetyloxymethyl)-4,5-dichloroimidazole-2-carboxylate (PubChem CID 57307997) has the molecular formula C8H8Cl2N2O4 and a molecular weight of 267.07 g/mol. Its IUPAC name is methyl 1-(acetyloxymethyl)-4,5-dichloroimidazole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(acetyloxymethyl)-4,5-dichloroimidazole-2-carboxylate
PubChem CID57307997
Molecular FormulaC8H8Cl2N2O4
Molecular Weight267.07 g/mol
Exact Mass265.99
IUPAC Namemethyl 1-(acetyloxymethyl)-4,5-dichloroimidazole-2-carboxylate
SMILESCOC(=O)c1nc(Cl)c(Cl)n1COC(C)=O
InChIInChI=1S/C8H8Cl2N2O4/c1-4(13)16-3-12-6(10)5(9)11-7(12)8(14)15-2/h3H2,1-2H3
InChIKeyWRFYRNMKKBFPTN-UHFFFAOYSA-N
XLogP1.50
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.07
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4,5-Dichloro-1,3-dimethylimidazol-1-ium-2-carboxylate
CID 132567564
ethyl 2-(2-bromo-4,5-dichloro-1H-imidazol-1-yl)acetate
CID 2778892
1-(Acetyloxymethyl)-4,5-dichloroimidazole-2-carboxylic acid
CID 20375121
(4,5-Dichloro-2-cyanoimidazol-1-yl)methyl acetate
CID 20375124
4,5-Dichloro-1-(ethoxymethyl)imidazole-2-carboxylic acid
CID 23461045
Hexyl 4,5-dichloro-1-(ethoxymethyl)imidazole-2-carboxylate
CID 53710367
1-Acetoxymethyl-4,5-dichloro-imidazole-2-carboxylic acid isopropyl ester
CID 53742100
2-Methoxyethyl 4,5-dichloro-1-(ethoxymethyl)imidazole-2-carboxylate
CID 53792358
Prop-2-ynyl 4,5-dichloro-1-(ethoxymethyl)imidazole-2-carboxylate
CID 53799646
Methyl 4,5-dichloro-1-(ethoxymethyl)imidazole-2-carboxylate
CID 53884789
4,5-dichloro-1-(ethoxymethyl)-N,N-dimethylimidazole-2-carboxamide
CID 53907116
2,2,2-Trichloroethyl 4,5-dichloro-1-(ethoxymethyl)imidazole-2-carboxylate
CID 53984005

Frequently Asked Questions

What is the IUPAC name of methyl 1-(acetyloxymethyl)-4,5-dichloroimidazole-2-carboxylate?
The IUPAC name of methyl 1-(acetyloxymethyl)-4,5-dichloroimidazole-2-carboxylate (CID 57307997) is methyl 1-(acetyloxymethyl)-4,5-dichloroimidazole-2-carboxylate.
What is the SMILES notation for methyl 1-(acetyloxymethyl)-4,5-dichloroimidazole-2-carboxylate?
The canonical SMILES for methyl 1-(acetyloxymethyl)-4,5-dichloroimidazole-2-carboxylate is COC(=O)c1nc(Cl)c(Cl)n1COC(C)=O.
What is the InChIKey of methyl 1-(acetyloxymethyl)-4,5-dichloroimidazole-2-carboxylate?
The InChIKey is WRFYRNMKKBFPTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8Cl2N2O4/c1-4(13)16-3-12-6(10)5(9)11-7(12)8(14)15-2/h3H2,1-2H3.
What are the key properties of methyl 1-(acetyloxymethyl)-4,5-dichloroimidazole-2-carboxylate?
methyl 1-(acetyloxymethyl)-4,5-dichloroimidazole-2-carboxylate has a molecular weight of 267.07 g/mol, XLogP of 1.50, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(acetyloxymethyl)-4,5-dichloroimidazole-2-carboxylate is sourced from PubChem (CID 57307997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).