methyl 3-[(2-chloro-4-cyanophenyl)methyl]-2-methylimidazole-4-carboxylate

C14H12ClN3O2 — CID 102668736

IUPACmethyl 3-[(2-chloro-4-cyanophenyl)methyl]-2-methylimidazole-4-carboxylate
SMILESCOC(=O)c1cnc(C)n1Cc1ccc(C#N)cc1Cl
InChIInChI=1S/C14H12ClN3O2/c1-9-17-7-13(14(19)20-2)18(9)8-11-4-3-10(6-16)5-12(11)15/h3-5,7H,8H2,1-2H3
InChIKeyWJVITLRGGUZVMH-UHFFFAOYSA-N
MW289.72 g/mol
LogP2.55
Rot. Bonds3

About methyl 3-[(2-chloro-4-cyanophenyl)methyl]-2-methylimidazole-4-carboxylate

methyl 3-[(2-chloro-4-cyanophenyl)methyl]-2-methylimidazole-4-carboxylate (PubChem CID 102668736) has the molecular formula C14H12ClN3O2 and a molecular weight of 289.72 g/mol. Its IUPAC name is methyl 3-[(2-chloro-4-cyanophenyl)methyl]-2-methylimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(2-chloro-4-cyanophenyl)methyl]-2-methylimidazole-4-carboxylate
PubChem CID102668736
Molecular FormulaC14H12ClN3O2
Molecular Weight289.72 g/mol
Exact Mass289.06
IUPAC Namemethyl 3-[(2-chloro-4-cyanophenyl)methyl]-2-methylimidazole-4-carboxylate
SMILESCOC(=O)c1cnc(C)n1Cc1ccc(C#N)cc1Cl
InChIInChI=1S/C14H12ClN3O2/c1-9-17-7-13(14(19)20-2)18(9)8-11-4-3-10(6-16)5-12(11)15/h3-5,7H,8H2,1-2H3
InChIKeyWJVITLRGGUZVMH-UHFFFAOYSA-N
XLogP2.55
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.72
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[(3-cyano-4-methoxyphenyl)methyl]-2-methylimidazole-4-carboxylate
CID 65339391
methyl 4-amino-1-[(2-chloro-4-cyanophenyl)methyl]pyrazole-3-carboxylate
CID 107344760
3-chloro-4-[(2-methylimidazol-1-yl)methyl]benzonitrile
CID 57314606
methyl 3-[(3,4-dimethylphenyl)methyl]-2-methylimidazole-4-carboxylate
CID 65171500
methyl 2-methyl-3-[(1-methylpyrazol-3-yl)methyl]imidazole-4-carboxylate
CID 82869496
methyl 2-chloro-5-cyanobenzoate
CID 16659388
ethyl 1-[(2-chloro-4-cyanophenyl)methyl]pyrrole-2-carboxylate
CID 102668753
3-chloro-4-[(4-methylpyrazol-1-yl)methyl]benzonitrile
CID 102665656
methyl 3-(3-cyanopropyl)-2-methylimidazole-4-carboxylate
CID 65172627
methyl 2-[(2-chloro-4-cyanophenyl)methylsulfanyl]acetate
CID 102668383
methyl 2-methyl-3-[2-(methylamino)-2-oxoethyl]imidazole-4-carboxylate
CID 65173047
methyl 2-[(2-chloro-4-cyanophenyl)methylamino]propanoate
CID 102664268

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-chloro-4-cyanophenyl)methyl]-2-methylimidazole-4-carboxylate?
The IUPAC name of methyl 3-[(2-chloro-4-cyanophenyl)methyl]-2-methylimidazole-4-carboxylate (CID 102668736) is methyl 3-[(2-chloro-4-cyanophenyl)methyl]-2-methylimidazole-4-carboxylate.
What is the SMILES notation for methyl 3-[(2-chloro-4-cyanophenyl)methyl]-2-methylimidazole-4-carboxylate?
The canonical SMILES for methyl 3-[(2-chloro-4-cyanophenyl)methyl]-2-methylimidazole-4-carboxylate is COC(=O)c1cnc(C)n1Cc1ccc(C#N)cc1Cl.
What is the InChIKey of methyl 3-[(2-chloro-4-cyanophenyl)methyl]-2-methylimidazole-4-carboxylate?
The InChIKey is WJVITLRGGUZVMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O2/c1-9-17-7-13(14(19)20-2)18(9)8-11-4-3-10(6-16)5-12(11)15/h3-5,7H,8H2,1-2H3.
What are the key properties of methyl 3-[(2-chloro-4-cyanophenyl)methyl]-2-methylimidazole-4-carboxylate?
methyl 3-[(2-chloro-4-cyanophenyl)methyl]-2-methylimidazole-4-carboxylate has a molecular weight of 289.72 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-chloro-4-cyanophenyl)methyl]-2-methylimidazole-4-carboxylate is sourced from PubChem (CID 102668736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).