methyl 2-(5-bromofuran-2-yl)-1H-benzimidazole-4-carboxylate

C13H9BrN2O3 — CID 113293389

IUPACmethyl 2-(5-bromofuran-2-yl)-1H-benzimidazole-4-carboxylate
SMILESCOC(=O)c1cccc2[nH]c(-c3ccc(Br)o3)nc12
InChIInChI=1S/C13H9BrN2O3/c1-18-13(17)7-3-2-4-8-11(7)16-12(15-8)9-5-6-10(14)19-9/h2-6H,1H3,(H,15,16)
InChIKeyKSIBYTVDCOYCGV-UHFFFAOYSA-N
MW321.13 g/mol
LogP3.37
Rot. Bonds2

About methyl 2-(5-bromofuran-2-yl)-1H-benzimidazole-4-carboxylate

methyl 2-(5-bromofuran-2-yl)-1H-benzimidazole-4-carboxylate (PubChem CID 113293389) has the molecular formula C13H9BrN2O3 and a molecular weight of 321.13 g/mol. Its IUPAC name is methyl 2-(5-bromofuran-2-yl)-1H-benzimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(5-bromofuran-2-yl)-1H-benzimidazole-4-carboxylate
PubChem CID113293389
Molecular FormulaC13H9BrN2O3
Molecular Weight321.13 g/mol
Exact Mass319.98
IUPAC Namemethyl 2-(5-bromofuran-2-yl)-1H-benzimidazole-4-carboxylate
SMILESCOC(=O)c1cccc2[nH]c(-c3ccc(Br)o3)nc12
InChIInChI=1S/C13H9BrN2O3/c1-18-13(17)7-3-2-4-8-11(7)16-12(15-8)9-5-6-10(14)19-9/h2-6H,1H3,(H,15,16)
InChIKeyKSIBYTVDCOYCGV-UHFFFAOYSA-N
XLogP3.37
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.13
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(2-bromo-6-fluorophenyl)-1H-benzimidazole-4-carboxylate
CID 114560144
methyl 2-(3,4-dichlorophenyl)-1H-benzimidazole-4-carboxylate
CID 115357533
methyl 2-(2-ethylphenyl)-1H-benzimidazole-4-carboxylate
CID 115357707
methyl 2-(5-ethylthiophen-2-yl)-1H-benzimidazole-4-carboxylate
CID 115357561
methyl 2-(1,5-dimethylpyrazol-4-yl)-1H-benzimidazole-4-carboxylate
CID 115357586
4-methoxycarbonyl-1H-benzimidazole-2-carboxylic acid
CID 18354914
methyl 2-(2-methoxy-3-pyridinyl)-1H-benzimidazole-4-carboxylate
CID 115357602
methyl 2-formyl-1H-benzimidazole-4-carboxylate
CID 18354851
methyl 2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-1H-benzimidazole-4-carboxylate
CID 69184599
2-(5-ethylfuran-2-yl)-1H-benzimidazole-4-carboxylic acid
CID 79093987
methyl 2-(4-fluoro-3-methylphenyl)-1H-benzimidazole-4-carboxylate
CID 115357577
methyl 2-(4-methoxythiophen-2-yl)-1H-benzimidazole-4-carboxylate
CID 115357609

Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-bromofuran-2-yl)-1H-benzimidazole-4-carboxylate?
The IUPAC name of methyl 2-(5-bromofuran-2-yl)-1H-benzimidazole-4-carboxylate (CID 113293389) is methyl 2-(5-bromofuran-2-yl)-1H-benzimidazole-4-carboxylate.
What is the SMILES notation for methyl 2-(5-bromofuran-2-yl)-1H-benzimidazole-4-carboxylate?
The canonical SMILES for methyl 2-(5-bromofuran-2-yl)-1H-benzimidazole-4-carboxylate is COC(=O)c1cccc2[nH]c(-c3ccc(Br)o3)nc12.
What is the InChIKey of methyl 2-(5-bromofuran-2-yl)-1H-benzimidazole-4-carboxylate?
The InChIKey is KSIBYTVDCOYCGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN2O3/c1-18-13(17)7-3-2-4-8-11(7)16-12(15-8)9-5-6-10(14)19-9/h2-6H,1H3,(H,15,16).
What are the key properties of methyl 2-(5-bromofuran-2-yl)-1H-benzimidazole-4-carboxylate?
methyl 2-(5-bromofuran-2-yl)-1H-benzimidazole-4-carboxylate has a molecular weight of 321.13 g/mol, XLogP of 3.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-bromofuran-2-yl)-1H-benzimidazole-4-carboxylate is sourced from PubChem (CID 113293389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).