methyl 2-[1-benzyl-2-(cyanoamino)-5-oxo-4H-imidazol-4-yl]acetate

C14H14N4O3 — CID 15931202

IUPACmethyl 2-[1-benzyl-2-(cyanoamino)-5-oxo-4H-imidazol-4-yl]acetate
SMILESCOC(=O)CC1N=C(NC#N)N(Cc2ccccc2)C1=O
InChIInChI=1S/C14H14N4O3/c1-21-12(19)7-11-13(20)18(14(17-11)16-9-15)8-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H,16,17)
InChIKeyODROBVONNOORRI-UHFFFAOYSA-N
MW286.29 g/mol
LogP0.39
Rot. Bonds4

About methyl 2-[1-benzyl-2-(cyanoamino)-5-oxo-4H-imidazol-4-yl]acetate

methyl 2-[1-benzyl-2-(cyanoamino)-5-oxo-4H-imidazol-4-yl]acetate (PubChem CID 15931202) has the molecular formula C14H14N4O3 and a molecular weight of 286.29 g/mol. Its IUPAC name is methyl 2-[1-benzyl-2-(cyanoamino)-5-oxo-4H-imidazol-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-benzyl-2-(cyanoamino)-5-oxo-4H-imidazol-4-yl]acetate
PubChem CID15931202
Molecular FormulaC14H14N4O3
Molecular Weight286.29 g/mol
Exact Mass286.11
IUPAC Namemethyl 2-[1-benzyl-2-(cyanoamino)-5-oxo-4H-imidazol-4-yl]acetate
SMILESCOC(=O)CC1N=C(NC#N)N(Cc2ccccc2)C1=O
InChIInChI=1S/C14H14N4O3/c1-21-12(19)7-11-13(20)18(14(17-11)16-9-15)8-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H,16,17)
InChIKeyODROBVONNOORRI-UHFFFAOYSA-N
XLogP0.39
TPSA94.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-benzyl-2-(cyanoamino)-5-oxo-4H-imidazol-4-yl]acetate?
The IUPAC name of methyl 2-[1-benzyl-2-(cyanoamino)-5-oxo-4H-imidazol-4-yl]acetate (CID 15931202) is methyl 2-[1-benzyl-2-(cyanoamino)-5-oxo-4H-imidazol-4-yl]acetate.
What is the SMILES notation for methyl 2-[1-benzyl-2-(cyanoamino)-5-oxo-4H-imidazol-4-yl]acetate?
The canonical SMILES for methyl 2-[1-benzyl-2-(cyanoamino)-5-oxo-4H-imidazol-4-yl]acetate is COC(=O)CC1N=C(NC#N)N(Cc2ccccc2)C1=O.
What is the InChIKey of methyl 2-[1-benzyl-2-(cyanoamino)-5-oxo-4H-imidazol-4-yl]acetate?
The InChIKey is ODROBVONNOORRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O3/c1-21-12(19)7-11-13(20)18(14(17-11)16-9-15)8-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H,16,17).
What are the key properties of methyl 2-[1-benzyl-2-(cyanoamino)-5-oxo-4H-imidazol-4-yl]acetate?
methyl 2-[1-benzyl-2-(cyanoamino)-5-oxo-4H-imidazol-4-yl]acetate has a molecular weight of 286.29 g/mol, XLogP of 0.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-benzyl-2-(cyanoamino)-5-oxo-4H-imidazol-4-yl]acetate is sourced from PubChem (CID 15931202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).