cyclobutyl 2-chloro-3-ethyl-5-formylimidazole-4-carboxylate

C11H13ClN2O3 — CID 89099772

IUPACcyclobutyl 2-chloro-3-ethyl-5-formylimidazole-4-carboxylate
SMILESCCn1c(Cl)nc(C=O)c1C(=O)OC1CCC1
InChIInChI=1S/C11H13ClN2O3/c1-2-14-9(8(6-15)13-11(14)12)10(16)17-7-4-3-5-7/h6-7H,2-5H2,1H3
InChIKeySHXKWKFNOTZLCL-UHFFFAOYSA-N
MW256.69 g/mol
LogP2.08
Rot. Bonds4

About cyclobutyl 2-chloro-3-ethyl-5-formylimidazole-4-carboxylate

cyclobutyl 2-chloro-3-ethyl-5-formylimidazole-4-carboxylate (PubChem CID 89099772) has the molecular formula C11H13ClN2O3 and a molecular weight of 256.69 g/mol. Its IUPAC name is cyclobutyl 2-chloro-3-ethyl-5-formylimidazole-4-carboxylate.

Molecular Properties

Compound Namecyclobutyl 2-chloro-3-ethyl-5-formylimidazole-4-carboxylate
PubChem CID89099772
Molecular FormulaC11H13ClN2O3
Molecular Weight256.69 g/mol
Exact Mass256.06
IUPAC Namecyclobutyl 2-chloro-3-ethyl-5-formylimidazole-4-carboxylate
SMILESCCn1c(Cl)nc(C=O)c1C(=O)OC1CCC1
InChIInChI=1S/C11H13ClN2O3/c1-2-14-9(8(6-15)13-11(14)12)10(16)17-7-4-3-5-7/h6-7H,2-5H2,1H3
InChIKeySHXKWKFNOTZLCL-UHFFFAOYSA-N
XLogP2.08
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.69
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclobutyl 2-chloro-3-ethyl-5-formylimidazole-4-carboxylate?
The IUPAC name of cyclobutyl 2-chloro-3-ethyl-5-formylimidazole-4-carboxylate (CID 89099772) is cyclobutyl 2-chloro-3-ethyl-5-formylimidazole-4-carboxylate.
What is the SMILES notation for cyclobutyl 2-chloro-3-ethyl-5-formylimidazole-4-carboxylate?
The canonical SMILES for cyclobutyl 2-chloro-3-ethyl-5-formylimidazole-4-carboxylate is CCn1c(Cl)nc(C=O)c1C(=O)OC1CCC1.
What is the InChIKey of cyclobutyl 2-chloro-3-ethyl-5-formylimidazole-4-carboxylate?
The InChIKey is SHXKWKFNOTZLCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O3/c1-2-14-9(8(6-15)13-11(14)12)10(16)17-7-4-3-5-7/h6-7H,2-5H2,1H3.
What are the key properties of cyclobutyl 2-chloro-3-ethyl-5-formylimidazole-4-carboxylate?
cyclobutyl 2-chloro-3-ethyl-5-formylimidazole-4-carboxylate has a molecular weight of 256.69 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl 2-chloro-3-ethyl-5-formylimidazole-4-carboxylate is sourced from PubChem (CID 89099772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).