ethyl 3-tert-butyl-5-chloroimidazole-4-carboxylate

C10H15ClN2O2 — CID 146377817

IUPACethyl 3-tert-butyl-5-chloroimidazole-4-carboxylate
SMILESCCOC(=O)c1c(Cl)ncn1C(C)(C)C
InChIInChI=1S/C10H15ClN2O2/c1-5-15-9(14)7-8(11)12-6-13(7)10(2,3)4/h6H,5H2,1-4H3
InChIKeyDDNXXEXPUYAOTI-UHFFFAOYSA-N
MW230.69 g/mol
LogP2.47
Rot. Bonds2

About ethyl 3-tert-butyl-5-chloroimidazole-4-carboxylate

ethyl 3-tert-butyl-5-chloroimidazole-4-carboxylate (PubChem CID 146377817) has the molecular formula C10H15ClN2O2 and a molecular weight of 230.69 g/mol. Its IUPAC name is ethyl 3-tert-butyl-5-chloroimidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-tert-butyl-5-chloroimidazole-4-carboxylate
PubChem CID146377817
Molecular FormulaC10H15ClN2O2
Molecular Weight230.69 g/mol
Exact Mass230.08
IUPAC Nameethyl 3-tert-butyl-5-chloroimidazole-4-carboxylate
SMILESCCOC(=O)c1c(Cl)ncn1C(C)(C)C
InChIInChI=1S/C10H15ClN2O2/c1-5-15-9(14)7-8(11)12-6-13(7)10(2,3)4/h6H,5H2,1-4H3
InChIKeyDDNXXEXPUYAOTI-UHFFFAOYSA-N
XLogP2.47
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.69
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-tert-butyl-5-chloroimidazole-4-carboxylate?
The IUPAC name of ethyl 3-tert-butyl-5-chloroimidazole-4-carboxylate (CID 146377817) is ethyl 3-tert-butyl-5-chloroimidazole-4-carboxylate.
What is the SMILES notation for ethyl 3-tert-butyl-5-chloroimidazole-4-carboxylate?
The canonical SMILES for ethyl 3-tert-butyl-5-chloroimidazole-4-carboxylate is CCOC(=O)c1c(Cl)ncn1C(C)(C)C.
What is the InChIKey of ethyl 3-tert-butyl-5-chloroimidazole-4-carboxylate?
The InChIKey is DDNXXEXPUYAOTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClN2O2/c1-5-15-9(14)7-8(11)12-6-13(7)10(2,3)4/h6H,5H2,1-4H3.
What are the key properties of ethyl 3-tert-butyl-5-chloroimidazole-4-carboxylate?
ethyl 3-tert-butyl-5-chloroimidazole-4-carboxylate has a molecular weight of 230.69 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-tert-butyl-5-chloroimidazole-4-carboxylate is sourced from PubChem (CID 146377817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).