tert-butyl 2-cyano-3-methylimidazole-4-carboxylate

C10H13N3O2 — CID 11275780

IUPACtert-butyl 2-cyano-3-methylimidazole-4-carboxylate
SMILESCn1c(C(=O)OC(C)(C)C)cnc1C#N
InChIInChI=1S/C10H13N3O2/c1-10(2,3)15-9(14)7-6-12-8(5-11)13(7)4/h6H,1-4H3
InChIKeyASJILSLBYZDOPQ-UHFFFAOYSA-N
MW207.23 g/mol
LogP1.25
Rot. Bonds1

About tert-butyl 2-cyano-3-methylimidazole-4-carboxylate

tert-butyl 2-cyano-3-methylimidazole-4-carboxylate (PubChem CID 11275780) has the molecular formula C10H13N3O2 and a molecular weight of 207.23 g/mol. Its IUPAC name is tert-butyl 2-cyano-3-methylimidazole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-cyano-3-methylimidazole-4-carboxylate
PubChem CID11275780
Molecular FormulaC10H13N3O2
Molecular Weight207.23 g/mol
Exact Mass207.10
IUPAC Nametert-butyl 2-cyano-3-methylimidazole-4-carboxylate
SMILESCn1c(C(=O)OC(C)(C)C)cnc1C#N
InChIInChI=1S/C10H13N3O2/c1-10(2,3)15-9(14)7-6-12-8(5-11)13(7)4/h6H,1-4H3
InChIKeyASJILSLBYZDOPQ-UHFFFAOYSA-N
XLogP1.25
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-cyano-3-methylimidazole-4-carboxylate?
The IUPAC name of tert-butyl 2-cyano-3-methylimidazole-4-carboxylate (CID 11275780) is tert-butyl 2-cyano-3-methylimidazole-4-carboxylate.
What is the SMILES notation for tert-butyl 2-cyano-3-methylimidazole-4-carboxylate?
The canonical SMILES for tert-butyl 2-cyano-3-methylimidazole-4-carboxylate is Cn1c(C(=O)OC(C)(C)C)cnc1C#N.
What is the InChIKey of tert-butyl 2-cyano-3-methylimidazole-4-carboxylate?
The InChIKey is ASJILSLBYZDOPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O2/c1-10(2,3)15-9(14)7-6-12-8(5-11)13(7)4/h6H,1-4H3.
What are the key properties of tert-butyl 2-cyano-3-methylimidazole-4-carboxylate?
tert-butyl 2-cyano-3-methylimidazole-4-carboxylate has a molecular weight of 207.23 g/mol, XLogP of 1.25, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-cyano-3-methylimidazole-4-carboxylate is sourced from PubChem (CID 11275780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).