methyl 4,5-dicyano-2-methylimidazole-1-carboxylate

C8H6N4O2 — CID 23343419

IUPACmethyl 4,5-dicyano-2-methylimidazole-1-carboxylate
SMILESCOC(=O)n1c(C)nc(C#N)c1C#N
InChIInChI=1S/C8H6N4O2/c1-5-11-6(3-9)7(4-10)12(5)8(13)14-2/h1-2H3
InChIKeyRYTNMXYTSJBUOW-UHFFFAOYSA-N
MW190.16 g/mol
LogP0.55
Rot. Bonds

About methyl 4,5-dicyano-2-methylimidazole-1-carboxylate

methyl 4,5-dicyano-2-methylimidazole-1-carboxylate (PubChem CID 23343419) has the molecular formula C8H6N4O2 and a molecular weight of 190.16 g/mol. Its IUPAC name is methyl 4,5-dicyano-2-methylimidazole-1-carboxylate.

Molecular Properties

Compound Namemethyl 4,5-dicyano-2-methylimidazole-1-carboxylate
PubChem CID23343419
Molecular FormulaC8H6N4O2
Molecular Weight190.16 g/mol
Exact Mass190.05
IUPAC Namemethyl 4,5-dicyano-2-methylimidazole-1-carboxylate
SMILESCOC(=O)n1c(C)nc(C#N)c1C#N
InChIInChI=1S/C8H6N4O2/c1-5-11-6(3-9)7(4-10)12(5)8(13)14-2/h1-2H3
InChIKeyRYTNMXYTSJBUOW-UHFFFAOYSA-N
XLogP0.55
TPSA91.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.16
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(DMC)1-(LiTDI)2
CID 139042247
2-Amino-1-n-butoxycarbonyl-4,5-dicyanoimidazole
CID 10220273
Pentyl 2-amino-4,5-dicyanoimidazole-1-carboxylate
CID 21510429
2-Amino-1-ethoxycarbonyl-4,5-dicyanoimidazole
CID 21510431
Methyl 2,4,5-trimethylimidazole-1-carboxylate
CID 59932873
4,5-Dimethyl-2-propylimidazole-1-carboxylic acid
CID 69324891
(4,5-Dicyano-3-ethyl-2-methylimidazol-1-ium-1-yl)methyl formate
CID 89309251
(4,5-Dicyano-2,3-dimethylimidazol-3-ium-1-yl)methyl formate
CID 89398040
Sodium 2,4,5-tricyanoimidazole-1-carboxylate
CID 124139198
Methyl 2,4,5-trimethylimidazole-1-carboxylate;molecular iodine
CID 161395300
4,5-dicyano-2-ethyl-N-(oxomethylidene)imidazole-1-sulfonamide
CID 169900552
4,5-dicyano-N-(oxomethylidene)-2-propylimidazole-1-sulfonamide
CID 169900554

Frequently Asked Questions

What is the IUPAC name of methyl 4,5-dicyano-2-methylimidazole-1-carboxylate?
The IUPAC name of methyl 4,5-dicyano-2-methylimidazole-1-carboxylate (CID 23343419) is methyl 4,5-dicyano-2-methylimidazole-1-carboxylate.
What is the SMILES notation for methyl 4,5-dicyano-2-methylimidazole-1-carboxylate?
The canonical SMILES for methyl 4,5-dicyano-2-methylimidazole-1-carboxylate is COC(=O)n1c(C)nc(C#N)c1C#N.
What is the InChIKey of methyl 4,5-dicyano-2-methylimidazole-1-carboxylate?
The InChIKey is RYTNMXYTSJBUOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N4O2/c1-5-11-6(3-9)7(4-10)12(5)8(13)14-2/h1-2H3.
What are the key properties of methyl 4,5-dicyano-2-methylimidazole-1-carboxylate?
methyl 4,5-dicyano-2-methylimidazole-1-carboxylate has a molecular weight of 190.16 g/mol, XLogP of 0.55, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5-dicyano-2-methylimidazole-1-carboxylate is sourced from PubChem (CID 23343419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).