ethyl 2-bromo-5-cyclopropyl-1H-imidazole-4-carboxylate

C9H11BrN2O2 — CID 125042010

IUPACethyl 2-bromo-5-cyclopropyl-1H-imidazole-4-carboxylate
SMILESCCOC(=O)c1nc(Br)[nH]c1C1CC1
InChIInChI=1S/C9H11BrN2O2/c1-2-14-8(13)7-6(5-3-4-5)11-9(10)12-7/h5H,2-4H2,1H3,(H,11,12)
InChIKeyBJTIMCHBUFOZJM-UHFFFAOYSA-N
MW259.10 g/mol
LogP2.23
Rot. Bonds3

About ethyl 2-bromo-5-cyclopropyl-1H-imidazole-4-carboxylate

ethyl 2-bromo-5-cyclopropyl-1H-imidazole-4-carboxylate (PubChem CID 125042010) has the molecular formula C9H11BrN2O2 and a molecular weight of 259.10 g/mol. Its IUPAC name is ethyl 2-bromo-5-cyclopropyl-1H-imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-bromo-5-cyclopropyl-1H-imidazole-4-carboxylate
PubChem CID125042010
Molecular FormulaC9H11BrN2O2
Molecular Weight259.10 g/mol
Exact Mass258.00
IUPAC Nameethyl 2-bromo-5-cyclopropyl-1H-imidazole-4-carboxylate
SMILESCCOC(=O)c1nc(Br)[nH]c1C1CC1
InChIInChI=1S/C9H11BrN2O2/c1-2-14-8(13)7-6(5-3-4-5)11-9(10)12-7/h5H,2-4H2,1H3,(H,11,12)
InChIKeyBJTIMCHBUFOZJM-UHFFFAOYSA-N
XLogP2.23
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.10
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromo-5-cyclopropyl-1H-imidazole-4-carboxylate?
The IUPAC name of ethyl 2-bromo-5-cyclopropyl-1H-imidazole-4-carboxylate (CID 125042010) is ethyl 2-bromo-5-cyclopropyl-1H-imidazole-4-carboxylate.
What is the SMILES notation for ethyl 2-bromo-5-cyclopropyl-1H-imidazole-4-carboxylate?
The canonical SMILES for ethyl 2-bromo-5-cyclopropyl-1H-imidazole-4-carboxylate is CCOC(=O)c1nc(Br)[nH]c1C1CC1.
What is the InChIKey of ethyl 2-bromo-5-cyclopropyl-1H-imidazole-4-carboxylate?
The InChIKey is BJTIMCHBUFOZJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN2O2/c1-2-14-8(13)7-6(5-3-4-5)11-9(10)12-7/h5H,2-4H2,1H3,(H,11,12).
What are the key properties of ethyl 2-bromo-5-cyclopropyl-1H-imidazole-4-carboxylate?
ethyl 2-bromo-5-cyclopropyl-1H-imidazole-4-carboxylate has a molecular weight of 259.10 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromo-5-cyclopropyl-1H-imidazole-4-carboxylate is sourced from PubChem (CID 125042010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).