2-cyanoethyl 2,2-dimethylimidazole-4-carboxylate

C9H11N3O2 — CID 57057750

IUPAC2-cyanoethyl 2,2-dimethylimidazole-4-carboxylate
SMILESCC1(C)N=CC(C(=O)OCCC#N)=N1
InChIInChI=1S/C9H11N3O2/c1-9(2)11-6-7(12-9)8(13)14-5-3-4-10/h6H,3,5H2,1-2H3
InChIKeyBWFWEZXZARGFCE-UHFFFAOYSA-N
MW193.21 g/mol
LogP0.70
Rot. Bonds3

About 2-cyanoethyl 2,2-dimethylimidazole-4-carboxylate

2-cyanoethyl 2,2-dimethylimidazole-4-carboxylate (PubChem CID 57057750) has the molecular formula C9H11N3O2 and a molecular weight of 193.21 g/mol. Its IUPAC name is 2-cyanoethyl 2,2-dimethylimidazole-4-carboxylate.

Molecular Properties

Compound Name2-cyanoethyl 2,2-dimethylimidazole-4-carboxylate
PubChem CID57057750
Molecular FormulaC9H11N3O2
Molecular Weight193.21 g/mol
Exact Mass193.09
IUPAC Name2-cyanoethyl 2,2-dimethylimidazole-4-carboxylate
SMILESCC1(C)N=CC(C(=O)OCCC#N)=N1
InChIInChI=1S/C9H11N3O2/c1-9(2)11-6-7(12-9)8(13)14-5-3-4-10/h6H,3,5H2,1-2H3
InChIKeyBWFWEZXZARGFCE-UHFFFAOYSA-N
XLogP0.70
TPSA74.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.21
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-cyanoethyl 2,2-dimethylimidazole-4-carboxylate?
The IUPAC name of 2-cyanoethyl 2,2-dimethylimidazole-4-carboxylate (CID 57057750) is 2-cyanoethyl 2,2-dimethylimidazole-4-carboxylate.
What is the SMILES notation for 2-cyanoethyl 2,2-dimethylimidazole-4-carboxylate?
The canonical SMILES for 2-cyanoethyl 2,2-dimethylimidazole-4-carboxylate is CC1(C)N=CC(C(=O)OCCC#N)=N1.
What is the InChIKey of 2-cyanoethyl 2,2-dimethylimidazole-4-carboxylate?
The InChIKey is BWFWEZXZARGFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O2/c1-9(2)11-6-7(12-9)8(13)14-5-3-4-10/h6H,3,5H2,1-2H3.
What are the key properties of 2-cyanoethyl 2,2-dimethylimidazole-4-carboxylate?
2-cyanoethyl 2,2-dimethylimidazole-4-carboxylate has a molecular weight of 193.21 g/mol, XLogP of 0.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoethyl 2,2-dimethylimidazole-4-carboxylate is sourced from PubChem (CID 57057750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).