ethyl 2-cyano-5-methyl-1H-imidazole-4-carboxylate

C8H9N3O2 — CID 45120938

IUPACethyl 2-cyano-5-methyl-1H-imidazole-4-carboxylate
SMILESCCOC(=O)c1nc(C#N)[nH]c1C
InChIInChI=1S/C8H9N3O2/c1-3-13-8(12)7-5(2)10-6(4-9)11-7/h3H2,1-2H3,(H,10,11)
InChIKeyAIUYNVLWDRHBTI-UHFFFAOYSA-N
MW179.18 g/mol
LogP0.77
Rot. Bonds2

About ethyl 2-cyano-5-methyl-1H-imidazole-4-carboxylate

ethyl 2-cyano-5-methyl-1H-imidazole-4-carboxylate (PubChem CID 45120938) has the molecular formula C8H9N3O2 and a molecular weight of 179.18 g/mol. Its IUPAC name is ethyl 2-cyano-5-methyl-1H-imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-cyano-5-methyl-1H-imidazole-4-carboxylate
PubChem CID45120938
Molecular FormulaC8H9N3O2
Molecular Weight179.18 g/mol
Exact Mass179.07
IUPAC Nameethyl 2-cyano-5-methyl-1H-imidazole-4-carboxylate
SMILESCCOC(=O)c1nc(C#N)[nH]c1C
InChIInChI=1S/C8H9N3O2/c1-3-13-8(12)7-5(2)10-6(4-9)11-7/h3H2,1-2H3,(H,10,11)
InChIKeyAIUYNVLWDRHBTI-UHFFFAOYSA-N
XLogP0.77
TPSA78.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.18
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

CID 177047247
CID 177047247
ethyl 2-(4-fluorophenyl)-5-methyl-1H-imidazole-4-carboxylate
CID 43445087
ethyl 5-methyl-2-methylsulfonyl-1H-imidazole-4-carboxylate
CID 69175733
ethyl 2-(4-methoxyphenyl)-5-methyl-1H-imidazole-4-carboxylate
CID 43445125
ethyl 2,5-dimethyl-1H-imidazole-4-carboxylate;thionyl dichloride
CID 129032483
ethyl 5-methyl-2-naphthalen-1-yl-1H-imidazole-4-carboxylate
CID 53404405
ethyl 2-(2-chlorophenyl)-5-methyl-1H-imidazole-4-carboxylate
CID 43445075
ethyl 2-[2-[(4-bromophenyl)methoxy]-3-cyanophenyl]-5-methyl-1H-imidazole-4-carboxylate
CID 175550767
ethyl 5-methyl-2-thiophen-2-yl-1H-imidazole-4-carboxylate
CID 70858476
diethyl 3,6-diaminopyrazine-2,5-dicarboxylate
CID 15404198
ethyl 4-cyano-3,6-dimethylpyridine-2-carboxylate
CID 68506612
ethyl 5-bromo-4-cyano-1H-pyrazole-3-carboxylate
CID 118651490

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-5-methyl-1H-imidazole-4-carboxylate?
The IUPAC name of ethyl 2-cyano-5-methyl-1H-imidazole-4-carboxylate (CID 45120938) is ethyl 2-cyano-5-methyl-1H-imidazole-4-carboxylate.
What is the SMILES notation for ethyl 2-cyano-5-methyl-1H-imidazole-4-carboxylate?
The canonical SMILES for ethyl 2-cyano-5-methyl-1H-imidazole-4-carboxylate is CCOC(=O)c1nc(C#N)[nH]c1C.
What is the InChIKey of ethyl 2-cyano-5-methyl-1H-imidazole-4-carboxylate?
The InChIKey is AIUYNVLWDRHBTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O2/c1-3-13-8(12)7-5(2)10-6(4-9)11-7/h3H2,1-2H3,(H,10,11).
What are the key properties of ethyl 2-cyano-5-methyl-1H-imidazole-4-carboxylate?
ethyl 2-cyano-5-methyl-1H-imidazole-4-carboxylate has a molecular weight of 179.18 g/mol, XLogP of 0.77, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-5-methyl-1H-imidazole-4-carboxylate is sourced from PubChem (CID 45120938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).