ethyl 5-(1H-pyrrol-2-ylmethyl)-1H-imidazole-2-carboxylate

C11H13N3O2 — CID 57211071

IUPACethyl 5-(1H-pyrrol-2-ylmethyl)-1H-imidazole-2-carboxylate
SMILESCCOC(=O)c1ncc(Cc2ccc[nH]2)[nH]1
InChIInChI=1S/C11H13N3O2/c1-2-16-11(15)10-13-7-9(14-10)6-8-4-3-5-12-8/h3-5,7,12H,2,6H2,1H3,(H,13,14)
InChIKeyQOQJUPIZZWZVJP-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.51
Rot. Bonds4

About ethyl 5-(1H-pyrrol-2-ylmethyl)-1H-imidazole-2-carboxylate

ethyl 5-(1H-pyrrol-2-ylmethyl)-1H-imidazole-2-carboxylate (PubChem CID 57211071) has the molecular formula C11H13N3O2 and a molecular weight of 219.24 g/mol. Its IUPAC name is ethyl 5-(1H-pyrrol-2-ylmethyl)-1H-imidazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(1H-pyrrol-2-ylmethyl)-1H-imidazole-2-carboxylate
PubChem CID57211071
Molecular FormulaC11H13N3O2
Molecular Weight219.24 g/mol
Exact Mass219.10
IUPAC Nameethyl 5-(1H-pyrrol-2-ylmethyl)-1H-imidazole-2-carboxylate
SMILESCCOC(=O)c1ncc(Cc2ccc[nH]2)[nH]1
InChIInChI=1S/C11H13N3O2/c1-2-16-11(15)10-13-7-9(14-10)6-8-4-3-5-12-8/h3-5,7,12H,2,6H2,1H3,(H,13,14)
InChIKeyQOQJUPIZZWZVJP-UHFFFAOYSA-N
XLogP1.51
TPSA70.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(1H-pyrrol-2-ylmethyl)-1H-imidazole-2-carboxylate?
The IUPAC name of ethyl 5-(1H-pyrrol-2-ylmethyl)-1H-imidazole-2-carboxylate (CID 57211071) is ethyl 5-(1H-pyrrol-2-ylmethyl)-1H-imidazole-2-carboxylate.
What is the SMILES notation for ethyl 5-(1H-pyrrol-2-ylmethyl)-1H-imidazole-2-carboxylate?
The canonical SMILES for ethyl 5-(1H-pyrrol-2-ylmethyl)-1H-imidazole-2-carboxylate is CCOC(=O)c1ncc(Cc2ccc[nH]2)[nH]1.
What is the InChIKey of ethyl 5-(1H-pyrrol-2-ylmethyl)-1H-imidazole-2-carboxylate?
The InChIKey is QOQJUPIZZWZVJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2/c1-2-16-11(15)10-13-7-9(14-10)6-8-4-3-5-12-8/h3-5,7,12H,2,6H2,1H3,(H,13,14).
What are the key properties of ethyl 5-(1H-pyrrol-2-ylmethyl)-1H-imidazole-2-carboxylate?
ethyl 5-(1H-pyrrol-2-ylmethyl)-1H-imidazole-2-carboxylate has a molecular weight of 219.24 g/mol, XLogP of 1.51, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(1H-pyrrol-2-ylmethyl)-1H-imidazole-2-carboxylate is sourced from PubChem (CID 57211071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).