methyl 4-(benzimidazol-1-yl)-1H-pyrrole-2-carboxylate

C13H11N3O2 — CID 50974335

IUPACmethyl 4-(benzimidazol-1-yl)-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(-n2cnc3ccccc32)c[nH]1
InChIInChI=1S/C13H11N3O2/c1-18-13(17)11-6-9(7-14-11)16-8-15-10-4-2-3-5-12(10)16/h2-8,14H,1H3
InChIKeyBVAGPUYLXHHXBC-UHFFFAOYSA-N
MW241.25 g/mol
LogP2.14
Rot. Bonds2

About methyl 4-(benzimidazol-1-yl)-1H-pyrrole-2-carboxylate

methyl 4-(benzimidazol-1-yl)-1H-pyrrole-2-carboxylate (PubChem CID 50974335) has the molecular formula C13H11N3O2 and a molecular weight of 241.25 g/mol. Its IUPAC name is methyl 4-(benzimidazol-1-yl)-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(benzimidazol-1-yl)-1H-pyrrole-2-carboxylate
PubChem CID50974335
Molecular FormulaC13H11N3O2
Molecular Weight241.25 g/mol
Exact Mass241.09
IUPAC Namemethyl 4-(benzimidazol-1-yl)-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(-n2cnc3ccccc32)c[nH]1
InChIInChI=1S/C13H11N3O2/c1-18-13(17)11-6-9(7-14-11)16-8-15-10-4-2-3-5-12(10)16/h2-8,14H,1H3
InChIKeyBVAGPUYLXHHXBC-UHFFFAOYSA-N
XLogP2.14
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(benzimidazol-1-yl)-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-(benzimidazol-1-yl)-1H-pyrrole-2-carboxylate (CID 50974335) is methyl 4-(benzimidazol-1-yl)-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-(benzimidazol-1-yl)-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-(benzimidazol-1-yl)-1H-pyrrole-2-carboxylate is COC(=O)c1cc(-n2cnc3ccccc32)c[nH]1.
What is the InChIKey of methyl 4-(benzimidazol-1-yl)-1H-pyrrole-2-carboxylate?
The InChIKey is BVAGPUYLXHHXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O2/c1-18-13(17)11-6-9(7-14-11)16-8-15-10-4-2-3-5-12(10)16/h2-8,14H,1H3.
What are the key properties of methyl 4-(benzimidazol-1-yl)-1H-pyrrole-2-carboxylate?
methyl 4-(benzimidazol-1-yl)-1H-pyrrole-2-carboxylate has a molecular weight of 241.25 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(benzimidazol-1-yl)-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 50974335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).