ethyl 2-butyl-5-chloro-1H-imidazole-4-carboxylate

C10H15ClN2O2 — CID 18950842

IUPACethyl 2-butyl-5-chloro-1H-imidazole-4-carboxylate
SMILESCCCCc1nc(C(=O)OCC)c(Cl)[nH]1
InChIInChI=1S/C10H15ClN2O2/c1-3-5-6-7-12-8(9(11)13-7)10(14)15-4-2/h3-6H2,1-2H3,(H,12,13)
InChIKeyHITYWIGPZZXDSB-UHFFFAOYSA-N
MW230.69 g/mol
LogP2.58
Rot. Bonds5

About ethyl 2-butyl-5-chloro-1H-imidazole-4-carboxylate

ethyl 2-butyl-5-chloro-1H-imidazole-4-carboxylate (PubChem CID 18950842) has the molecular formula C10H15ClN2O2 and a molecular weight of 230.69 g/mol. Its IUPAC name is ethyl 2-butyl-5-chloro-1H-imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-butyl-5-chloro-1H-imidazole-4-carboxylate
PubChem CID18950842
Molecular FormulaC10H15ClN2O2
Molecular Weight230.69 g/mol
Exact Mass230.08
IUPAC Nameethyl 2-butyl-5-chloro-1H-imidazole-4-carboxylate
SMILESCCCCc1nc(C(=O)OCC)c(Cl)[nH]1
InChIInChI=1S/C10H15ClN2O2/c1-3-5-6-7-12-8(9(11)13-7)10(14)15-4-2/h3-6H2,1-2H3,(H,12,13)
InChIKeyHITYWIGPZZXDSB-UHFFFAOYSA-N
XLogP2.58
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.69
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

diethyl 2-butyl-1H-imidazole-4,5-dicarboxylate
CID 10611949
ethyl 3-butyl-5-oxo-4H-1,2,4-triazine-6-carboxylate
CID 135625474
diethyl 2-propyl-1H-imidazole-4,5-dicarboxylate;hydrochloride
CID 67024452
(2-butyl-5-chloro-1H-imidazol-4-yl) hydrogen carbonate
CID 67881177
ethyl 5-[(2S)-2-hydroxybutan-2-yl]-2-propyl-1H-imidazole-4-carboxylate
CID 86313321
ethyl 2-methyl-5-tridecyl-1H-imidazole-4-carboxylate
CID 59079325
2-butyl-1H-imidazole-4,5-dicarboxylic acid
CID 19036100
ethyl 2-butyl-4-phenylsulfanyl-1H-imidazole-5-carboxylate
CID 11833650
diethyl 3,4,5-trichloropyridine-2,6-dicarboxylate;ethane
CID 145166855
2-hexyl-5-methyl-1H-imidazole-4-carboxylic acid
CID 167093860
ethyl 5-chloro-2H-triazole-4-carboxylate
CID 6405202
diethyl 3,6-diaminopyrazine-2,5-dicarboxylate
CID 15404198

Frequently Asked Questions

What is the IUPAC name of ethyl 2-butyl-5-chloro-1H-imidazole-4-carboxylate?
The IUPAC name of ethyl 2-butyl-5-chloro-1H-imidazole-4-carboxylate (CID 18950842) is ethyl 2-butyl-5-chloro-1H-imidazole-4-carboxylate.
What is the SMILES notation for ethyl 2-butyl-5-chloro-1H-imidazole-4-carboxylate?
The canonical SMILES for ethyl 2-butyl-5-chloro-1H-imidazole-4-carboxylate is CCCCc1nc(C(=O)OCC)c(Cl)[nH]1.
What is the InChIKey of ethyl 2-butyl-5-chloro-1H-imidazole-4-carboxylate?
The InChIKey is HITYWIGPZZXDSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClN2O2/c1-3-5-6-7-12-8(9(11)13-7)10(14)15-4-2/h3-6H2,1-2H3,(H,12,13).
What are the key properties of ethyl 2-butyl-5-chloro-1H-imidazole-4-carboxylate?
ethyl 2-butyl-5-chloro-1H-imidazole-4-carboxylate has a molecular weight of 230.69 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-butyl-5-chloro-1H-imidazole-4-carboxylate is sourced from PubChem (CID 18950842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).