methyl 3-(4,5-dicyanoimidazol-1-yl)propanoate

C9H8N4O2 — CID 112594951

IUPACmethyl 3-(4,5-dicyanoimidazol-1-yl)propanoate
SMILESCOC(=O)CCn1cnc(C#N)c1C#N
InChIInChI=1S/C9H8N4O2/c1-15-9(14)2-3-13-6-12-7(4-10)8(13)5-11/h6H,2-3H2,1H3
InChIKeyBZDYNIAGBRHIAO-UHFFFAOYSA-N
MW204.19 g/mol
LogP0.19
Rot. Bonds3

About methyl 3-(4,5-dicyanoimidazol-1-yl)propanoate

methyl 3-(4,5-dicyanoimidazol-1-yl)propanoate (PubChem CID 112594951) has the molecular formula C9H8N4O2 and a molecular weight of 204.19 g/mol. Its IUPAC name is methyl 3-(4,5-dicyanoimidazol-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(4,5-dicyanoimidazol-1-yl)propanoate
PubChem CID112594951
Molecular FormulaC9H8N4O2
Molecular Weight204.19 g/mol
Exact Mass204.06
IUPAC Namemethyl 3-(4,5-dicyanoimidazol-1-yl)propanoate
SMILESCOC(=O)CCn1cnc(C#N)c1C#N
InChIInChI=1S/C9H8N4O2/c1-15-9(14)2-3-13-6-12-7(4-10)8(13)5-11/h6H,2-3H2,1H3
InChIKeyBZDYNIAGBRHIAO-UHFFFAOYSA-N
XLogP0.19
TPSA91.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.19
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4,5-dicyanoimidazol-1-yl)propanoate?
The IUPAC name of methyl 3-(4,5-dicyanoimidazol-1-yl)propanoate (CID 112594951) is methyl 3-(4,5-dicyanoimidazol-1-yl)propanoate.
What is the SMILES notation for methyl 3-(4,5-dicyanoimidazol-1-yl)propanoate?
The canonical SMILES for methyl 3-(4,5-dicyanoimidazol-1-yl)propanoate is COC(=O)CCn1cnc(C#N)c1C#N.
What is the InChIKey of methyl 3-(4,5-dicyanoimidazol-1-yl)propanoate?
The InChIKey is BZDYNIAGBRHIAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O2/c1-15-9(14)2-3-13-6-12-7(4-10)8(13)5-11/h6H,2-3H2,1H3.
What are the key properties of methyl 3-(4,5-dicyanoimidazol-1-yl)propanoate?
methyl 3-(4,5-dicyanoimidazol-1-yl)propanoate has a molecular weight of 204.19 g/mol, XLogP of 0.19, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4,5-dicyanoimidazol-1-yl)propanoate is sourced from PubChem (CID 112594951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).