ethyl 2,5-di(propan-2-yl)-1H-imidazole-4-carboxylate

C12H20N2O2 — CID 3006269

IUPACethyl 2,5-di(propan-2-yl)-1H-imidazole-4-carboxylate
SMILESCCOC(=O)c1nc(C(C)C)[nH]c1C(C)C
InChIInChI=1S/C12H20N2O2/c1-6-16-12(15)10-9(7(2)3)13-11(14-10)8(4)5/h7-8H,6H2,1-5H3,(H,13,14)
InChIKeyIDBKDYYTIHZPLH-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.83
Rot. Bonds4

About ethyl 2,5-di(propan-2-yl)-1H-imidazole-4-carboxylate

ethyl 2,5-di(propan-2-yl)-1H-imidazole-4-carboxylate (PubChem CID 3006269) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is ethyl 2,5-di(propan-2-yl)-1H-imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2,5-di(propan-2-yl)-1H-imidazole-4-carboxylate
PubChem CID3006269
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Nameethyl 2,5-di(propan-2-yl)-1H-imidazole-4-carboxylate
SMILESCCOC(=O)c1nc(C(C)C)[nH]c1C(C)C
InChIInChI=1S/C12H20N2O2/c1-6-16-12(15)10-9(7(2)3)13-11(14-10)8(4)5/h7-8H,6H2,1-5H3,(H,13,14)
InChIKeyIDBKDYYTIHZPLH-UHFFFAOYSA-N
XLogP2.83
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 4-(2-hydroxypropan-2-yl)-2-propyl-1H-imidazole-5-carboxylate
CID 10562026
ethyl 5-tert-butyl-1H-imidazole-4-carboxylate
CID 21031490
ethyl 2,4-dimethyl-1H-imidazole-5-carboxylate
CID 318417
2,5-diisopropyl-1H-imidazole-4-carboxylic acid
CID 3011558
2,5-ditert-butyl-1H-imidazole-4-carboxylic acid
CID 3011560
ethyl 2-bromo-5-cyclopropyl-1H-imidazole-4-carboxylate
CID 125042010
ethyl 2-amino-4-ethyl-1H-imidazole-5-carboxylate
CID 137963877
ethyl 2,5-dicyclohexyl-1H-imidazole-4-carboxylate
CID 3006262
ethyl 2,5-dicyclopentyl-1H-imidazole-4-carboxylate
CID 3006264
ethyl 2,5-ditert-butyl-1H-imidazole-4-carboxylate
CID 3006267
ethyl 5-propyl-1H-imidazole-4-carboxylate
CID 13548611
ethyl 2-[1-(2-methoxy-2-oxoethyl)piperidin-4-yl]-5-methyl-1H-imidazole-4-carboxylate
CID 136574576

Frequently Asked Questions

What is the IUPAC name of ethyl 2,5-di(propan-2-yl)-1H-imidazole-4-carboxylate?
The IUPAC name of ethyl 2,5-di(propan-2-yl)-1H-imidazole-4-carboxylate (CID 3006269) is ethyl 2,5-di(propan-2-yl)-1H-imidazole-4-carboxylate.
What is the SMILES notation for ethyl 2,5-di(propan-2-yl)-1H-imidazole-4-carboxylate?
The canonical SMILES for ethyl 2,5-di(propan-2-yl)-1H-imidazole-4-carboxylate is CCOC(=O)c1nc(C(C)C)[nH]c1C(C)C.
What is the InChIKey of ethyl 2,5-di(propan-2-yl)-1H-imidazole-4-carboxylate?
The InChIKey is IDBKDYYTIHZPLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-6-16-12(15)10-9(7(2)3)13-11(14-10)8(4)5/h7-8H,6H2,1-5H3,(H,13,14).
What are the key properties of ethyl 2,5-di(propan-2-yl)-1H-imidazole-4-carboxylate?
ethyl 2,5-di(propan-2-yl)-1H-imidazole-4-carboxylate has a molecular weight of 224.30 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,5-di(propan-2-yl)-1H-imidazole-4-carboxylate is sourced from PubChem (CID 3006269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).