butyl 2-amino-4,5-dicyanoimidazole-1-carboxylate

C10H11N5O2 — CID 10220273

IUPACbutyl 2-amino-4,5-dicyanoimidazole-1-carboxylate
SMILESCCCCOC(=O)n1c(N)nc(C#N)c1C#N
InChIInChI=1S/C10H11N5O2/c1-2-3-4-17-10(16)15-8(6-12)7(5-11)14-9(15)13/h2-4H2,1H3,(H2,13,14)
InChIKeyVRHSDGZKSTWBCE-UHFFFAOYSA-N
MW233.23 g/mol
LogP0.99
Rot. Bonds3

About butyl 2-amino-4,5-dicyanoimidazole-1-carboxylate

butyl 2-amino-4,5-dicyanoimidazole-1-carboxylate (PubChem CID 10220273) has the molecular formula C10H11N5O2 and a molecular weight of 233.23 g/mol. Its IUPAC name is butyl 2-amino-4,5-dicyanoimidazole-1-carboxylate.

Molecular Properties

Compound Namebutyl 2-amino-4,5-dicyanoimidazole-1-carboxylate
PubChem CID10220273
Molecular FormulaC10H11N5O2
Molecular Weight233.23 g/mol
Exact Mass233.09
IUPAC Namebutyl 2-amino-4,5-dicyanoimidazole-1-carboxylate
SMILESCCCCOC(=O)n1c(N)nc(C#N)c1C#N
InChIInChI=1S/C10H11N5O2/c1-2-3-4-17-10(16)15-8(6-12)7(5-11)14-9(15)13/h2-4H2,1H3,(H2,13,14)
InChIKeyVRHSDGZKSTWBCE-UHFFFAOYSA-N
XLogP0.99
TPSA117.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.23
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 2-amino-4,5-dicyanoimidazole-1-carboxylate?
The IUPAC name of butyl 2-amino-4,5-dicyanoimidazole-1-carboxylate (CID 10220273) is butyl 2-amino-4,5-dicyanoimidazole-1-carboxylate.
What is the SMILES notation for butyl 2-amino-4,5-dicyanoimidazole-1-carboxylate?
The canonical SMILES for butyl 2-amino-4,5-dicyanoimidazole-1-carboxylate is CCCCOC(=O)n1c(N)nc(C#N)c1C#N.
What is the InChIKey of butyl 2-amino-4,5-dicyanoimidazole-1-carboxylate?
The InChIKey is VRHSDGZKSTWBCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N5O2/c1-2-3-4-17-10(16)15-8(6-12)7(5-11)14-9(15)13/h2-4H2,1H3,(H2,13,14).
What are the key properties of butyl 2-amino-4,5-dicyanoimidazole-1-carboxylate?
butyl 2-amino-4,5-dicyanoimidazole-1-carboxylate has a molecular weight of 233.23 g/mol, XLogP of 0.99, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-amino-4,5-dicyanoimidazole-1-carboxylate is sourced from PubChem (CID 10220273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).