ethyl 2,5-dimethyl-1H-imidazole-4-carboxylate;thionyl dichloride

C8H12Cl2N2O3S — CID 129032483

IUPACethyl 2,5-dimethyl-1H-imidazole-4-carboxylate;thionyl dichloride
SMILESCCOC(=O)c1nc(C)[nH]c1C.O=S(Cl)Cl
InChIInChI=1S/C8H12N2O2.Cl2OS/c1-4-12-8(11)7-5(2)9-6(3)10-7;1-4(2)3/h4H2,1-3H3,(H,9,10);
InChIKeyJMFBHRUKZSTAKN-UHFFFAOYSA-N
MW287.17 g/mol
LogP2.25
Rot. Bonds2

About ethyl 2,5-dimethyl-1H-imidazole-4-carboxylate;thionyl dichloride

ethyl 2,5-dimethyl-1H-imidazole-4-carboxylate;thionyl dichloride (PubChem CID 129032483) has the molecular formula C8H12Cl2N2O3S and a molecular weight of 287.17 g/mol. Its IUPAC name is ethyl 2,5-dimethyl-1H-imidazole-4-carboxylate;thionyl dichloride.

Molecular Properties

Compound Nameethyl 2,5-dimethyl-1H-imidazole-4-carboxylate;thionyl dichloride
PubChem CID129032483
Molecular FormulaC8H12Cl2N2O3S
Molecular Weight287.17 g/mol
Exact Mass285.99
IUPAC Nameethyl 2,5-dimethyl-1H-imidazole-4-carboxylate;thionyl dichloride
SMILESCCOC(=O)c1nc(C)[nH]c1C.O=S(Cl)Cl
InChIInChI=1S/C8H12N2O2.Cl2OS/c1-4-12-8(11)7-5(2)9-6(3)10-7;1-4(2)3/h4H2,1-3H3,(H,9,10);
InChIKeyJMFBHRUKZSTAKN-UHFFFAOYSA-N
XLogP2.25
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.17
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

CID 177047247
CID 177047247
ethyl 5-methyl-2-methylsulfonyl-1H-imidazole-4-carboxylate
CID 69175733
ethyl 5-hydroxy-2-methyl-6-oxo-1H-pyrimidine-4-carboxylate
CID 136655437
ethyl 2-cyano-5-methyl-1H-imidazole-4-carboxylate
CID 45120938
ethyl 2-methyl-5-(2-methylcyclopropyl)-1H-imidazole-4-carboxylate
CID 46941558
ethyl 2-(2-chlorophenyl)-5-methyl-1H-imidazole-4-carboxylate
CID 43445075
ethyl 2-methyl-5-tridecyl-1H-imidazole-4-carboxylate
CID 59079325
ethyl 5-methyl-2-thiophen-2-yl-1H-imidazole-4-carboxylate
CID 70858476
ethyl 2-(4-fluorophenyl)-5-methyl-1H-imidazole-4-carboxylate
CID 43445087
diethyl 3,6-diaminopyrazine-2,5-dicarboxylate
CID 15404198
ethyl 2-(4-methoxyphenyl)-5-methyl-1H-imidazole-4-carboxylate
CID 43445125
ethyl 2-methyl-6-oxo-1H-pyrazine-3-carboxylate
CID 130116351

Frequently Asked Questions

What is the IUPAC name of ethyl 2,5-dimethyl-1H-imidazole-4-carboxylate;thionyl dichloride?
The IUPAC name of ethyl 2,5-dimethyl-1H-imidazole-4-carboxylate;thionyl dichloride (CID 129032483) is ethyl 2,5-dimethyl-1H-imidazole-4-carboxylate;thionyl dichloride.
What is the SMILES notation for ethyl 2,5-dimethyl-1H-imidazole-4-carboxylate;thionyl dichloride?
The canonical SMILES for ethyl 2,5-dimethyl-1H-imidazole-4-carboxylate;thionyl dichloride is CCOC(=O)c1nc(C)[nH]c1C.O=S(Cl)Cl.
What is the InChIKey of ethyl 2,5-dimethyl-1H-imidazole-4-carboxylate;thionyl dichloride?
The InChIKey is JMFBHRUKZSTAKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2.Cl2OS/c1-4-12-8(11)7-5(2)9-6(3)10-7;1-4(2)3/h4H2,1-3H3,(H,9,10);.
What are the key properties of ethyl 2,5-dimethyl-1H-imidazole-4-carboxylate;thionyl dichloride?
ethyl 2,5-dimethyl-1H-imidazole-4-carboxylate;thionyl dichloride has a molecular weight of 287.17 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,5-dimethyl-1H-imidazole-4-carboxylate;thionyl dichloride is sourced from PubChem (CID 129032483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).