methyl 5-(cyanomethyl)-1H-imidazole-4-carboxylate

C7H7N3O2 — CID 11389588

IUPACmethyl 5-(cyanomethyl)-1H-imidazole-4-carboxylate
SMILESCOC(=O)c1nc[nH]c1CC#N
InChIInChI=1S/C7H7N3O2/c1-12-7(11)6-5(2-3-8)9-4-10-6/h4H,2H2,1H3,(H,9,10)
InChIKeyCQEDFPODTPSGIJ-UHFFFAOYSA-N
MW165.15 g/mol
LogP0.26
Rot. Bonds2

About methyl 5-(cyanomethyl)-1H-imidazole-4-carboxylate

methyl 5-(cyanomethyl)-1H-imidazole-4-carboxylate (PubChem CID 11389588) has the molecular formula C7H7N3O2 and a molecular weight of 165.15 g/mol. Its IUPAC name is methyl 5-(cyanomethyl)-1H-imidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(cyanomethyl)-1H-imidazole-4-carboxylate
PubChem CID11389588
Molecular FormulaC7H7N3O2
Molecular Weight165.15 g/mol
Exact Mass165.05
IUPAC Namemethyl 5-(cyanomethyl)-1H-imidazole-4-carboxylate
SMILESCOC(=O)c1nc[nH]c1CC#N
InChIInChI=1S/C7H7N3O2/c1-12-7(11)6-5(2-3-8)9-4-10-6/h4H,2H2,1H3,(H,9,10)
InChIKeyCQEDFPODTPSGIJ-UHFFFAOYSA-N
XLogP0.26
TPSA78.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.15
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(cyanomethyl)-1H-imidazole-4-carboxylate?
The IUPAC name of methyl 5-(cyanomethyl)-1H-imidazole-4-carboxylate (CID 11389588) is methyl 5-(cyanomethyl)-1H-imidazole-4-carboxylate.
What is the SMILES notation for methyl 5-(cyanomethyl)-1H-imidazole-4-carboxylate?
The canonical SMILES for methyl 5-(cyanomethyl)-1H-imidazole-4-carboxylate is COC(=O)c1nc[nH]c1CC#N.
What is the InChIKey of methyl 5-(cyanomethyl)-1H-imidazole-4-carboxylate?
The InChIKey is CQEDFPODTPSGIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3O2/c1-12-7(11)6-5(2-3-8)9-4-10-6/h4H,2H2,1H3,(H,9,10).
What are the key properties of methyl 5-(cyanomethyl)-1H-imidazole-4-carboxylate?
methyl 5-(cyanomethyl)-1H-imidazole-4-carboxylate has a molecular weight of 165.15 g/mol, XLogP of 0.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(cyanomethyl)-1H-imidazole-4-carboxylate is sourced from PubChem (CID 11389588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).