methyl 3-[[1-(cyanomethyl)cyclopropyl]methyl]-2-methylimidazole-4-carboxylate

C12H15N3O2 — CID 65496092

IUPACmethyl 3-[[1-(cyanomethyl)cyclopropyl]methyl]-2-methylimidazole-4-carboxylate
SMILESCOC(=O)c1cnc(C)n1CC1(CC#N)CC1
InChIInChI=1S/C12H15N3O2/c1-9-14-7-10(11(16)17-2)15(9)8-12(3-4-12)5-6-13/h7H,3-5,8H2,1-2H3
InChIKeyNNVBPPIUGCGPPM-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.67
Rot. Bonds4

About methyl 3-[[1-(cyanomethyl)cyclopropyl]methyl]-2-methylimidazole-4-carboxylate

methyl 3-[[1-(cyanomethyl)cyclopropyl]methyl]-2-methylimidazole-4-carboxylate (PubChem CID 65496092) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is methyl 3-[[1-(cyanomethyl)cyclopropyl]methyl]-2-methylimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[1-(cyanomethyl)cyclopropyl]methyl]-2-methylimidazole-4-carboxylate
PubChem CID65496092
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Namemethyl 3-[[1-(cyanomethyl)cyclopropyl]methyl]-2-methylimidazole-4-carboxylate
SMILESCOC(=O)c1cnc(C)n1CC1(CC#N)CC1
InChIInChI=1S/C12H15N3O2/c1-9-14-7-10(11(16)17-2)15(9)8-12(3-4-12)5-6-13/h7H,3-5,8H2,1-2H3
InChIKeyNNVBPPIUGCGPPM-UHFFFAOYSA-N
XLogP1.67
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 1-methyl-1H-imidazole-5-carboxylate
CID 2736896
Methyl 1-methyl-1H-imidazole-4-carboxylate
CID 2773510
2-Amino-3-methyl-3H-imidazole-4-carboxylic acid methyl ester
CID 327546
ethyl 5H,6H,7H,8H-imidazo[1,2-a]pyridine-2-carboxylate
CID 12745958
tert-butyl 2-formyl-1-methyl-1H-imidazole-5-carboxylate
CID 15867047
methyl 2-cyclopropyl-1H-imidazole-4-carboxylate
CID 62250625
Cyanomethyl 2-methyl-1-tetrahydropyran-2-yl-imidazole-4-carboxylate
CID 3008193
tert-butyl 2-(aminomethyl)-1-methyl-1H-imidazole-5-carboxylate
CID 145913772
ethyl 1-(2-ethoxy-2-oxoethyl)-1H-imidazole-4-carboxylate
CID 91623495
2-O-ethyl 4-O-methyl 1-methylimidazole-2,4-dicarboxylate
CID 85660161
Dimethyl 1-methyl-1H-imidazole-2,4-dicarboxylate
CID 12791928
Ethyl 1-(2,2-difluoroethyl)-2-methyl-1H-imidazole-4-carboxylate
CID 70980533

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1-(cyanomethyl)cyclopropyl]methyl]-2-methylimidazole-4-carboxylate?
The IUPAC name of methyl 3-[[1-(cyanomethyl)cyclopropyl]methyl]-2-methylimidazole-4-carboxylate (CID 65496092) is methyl 3-[[1-(cyanomethyl)cyclopropyl]methyl]-2-methylimidazole-4-carboxylate.
What is the SMILES notation for methyl 3-[[1-(cyanomethyl)cyclopropyl]methyl]-2-methylimidazole-4-carboxylate?
The canonical SMILES for methyl 3-[[1-(cyanomethyl)cyclopropyl]methyl]-2-methylimidazole-4-carboxylate is COC(=O)c1cnc(C)n1CC1(CC#N)CC1.
What is the InChIKey of methyl 3-[[1-(cyanomethyl)cyclopropyl]methyl]-2-methylimidazole-4-carboxylate?
The InChIKey is NNVBPPIUGCGPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2/c1-9-14-7-10(11(16)17-2)15(9)8-12(3-4-12)5-6-13/h7H,3-5,8H2,1-2H3.
What are the key properties of methyl 3-[[1-(cyanomethyl)cyclopropyl]methyl]-2-methylimidazole-4-carboxylate?
methyl 3-[[1-(cyanomethyl)cyclopropyl]methyl]-2-methylimidazole-4-carboxylate has a molecular weight of 233.27 g/mol, XLogP of 1.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[1-(cyanomethyl)cyclopropyl]methyl]-2-methylimidazole-4-carboxylate is sourced from PubChem (CID 65496092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).