methyl 4-(4-bromo-1H-benzimidazol-2-yl)benzoate

C15H11BrN2O2 — CID 166067422

IUPACmethyl 4-(4-bromo-1H-benzimidazol-2-yl)benzoate
SMILESCOC(=O)c1ccc(-c2nc3c(Br)cccc3[nH]2)cc1
InChIInChI=1S/C15H11BrN2O2/c1-20-15(19)10-7-5-9(6-8-10)14-17-12-4-2-3-11(16)13(12)18-14/h2-8H,1H3,(H,17,18)
InChIKeySETSBEXMQMUBRR-UHFFFAOYSA-N
MW331.17 g/mol
LogP3.78
Rot. Bonds2

About methyl 4-(4-bromo-1H-benzimidazol-2-yl)benzoate

methyl 4-(4-bromo-1H-benzimidazol-2-yl)benzoate (PubChem CID 166067422) has the molecular formula C15H11BrN2O2 and a molecular weight of 331.17 g/mol. Its IUPAC name is methyl 4-(4-bromo-1H-benzimidazol-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(4-bromo-1H-benzimidazol-2-yl)benzoate
PubChem CID166067422
Molecular FormulaC15H11BrN2O2
Molecular Weight331.17 g/mol
Exact Mass330.00
IUPAC Namemethyl 4-(4-bromo-1H-benzimidazol-2-yl)benzoate
SMILESCOC(=O)c1ccc(-c2nc3c(Br)cccc3[nH]2)cc1
InChIInChI=1S/C15H11BrN2O2/c1-20-15(19)10-7-5-9(6-8-10)14-17-12-4-2-3-11(16)13(12)18-14/h2-8H,1H3,(H,17,18)
InChIKeySETSBEXMQMUBRR-UHFFFAOYSA-N
XLogP3.78
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.17
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-(4-nitro-1H-benzimidazol-2-yl)benzoate
CID 4915276
methyl 4-[[4-(4-methyl-1H-benzimidazol-2-yl)phenyl]carbamoyl]benzoate
CID 3101729
methyl 2-(3,4-dichlorophenyl)-1H-benzimidazole-4-carboxylate
CID 115357533
methyl 2-(2-bromo-6-fluorophenyl)-1H-benzimidazole-4-carboxylate
CID 114560144
methyl 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 1229665
methyl 2-(3-bromophenyl)-7-chloro-3H-benzimidazole-5-carboxylate
CID 91686704
methyl 2-(4-aminophenyl)-3H-benzimidazole-5-carboxylate
CID 4915421
methyl 2-(4-chlorophenyl)-3H-benzimidazole-5-carboxylate
CID 3008656
methyl 4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)benzoate
CID 102508548
methyl 2-(2-bromophenyl)-7-chloro-3H-benzimidazole-5-carboxylate
CID 91686668
methyl 2-(5-bromonaphthalen-1-yl)-3H-benzimidazole-5-carboxylate
CID 91673779
methyl 4-(5-methyl-6-oxo-4-phenyl-1H-pyrimidin-2-yl)benzoate
CID 137316253

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-bromo-1H-benzimidazol-2-yl)benzoate?
The IUPAC name of methyl 4-(4-bromo-1H-benzimidazol-2-yl)benzoate (CID 166067422) is methyl 4-(4-bromo-1H-benzimidazol-2-yl)benzoate.
What is the SMILES notation for methyl 4-(4-bromo-1H-benzimidazol-2-yl)benzoate?
The canonical SMILES for methyl 4-(4-bromo-1H-benzimidazol-2-yl)benzoate is COC(=O)c1ccc(-c2nc3c(Br)cccc3[nH]2)cc1.
What is the InChIKey of methyl 4-(4-bromo-1H-benzimidazol-2-yl)benzoate?
The InChIKey is SETSBEXMQMUBRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN2O2/c1-20-15(19)10-7-5-9(6-8-10)14-17-12-4-2-3-11(16)13(12)18-14/h2-8H,1H3,(H,17,18).
What are the key properties of methyl 4-(4-bromo-1H-benzimidazol-2-yl)benzoate?
methyl 4-(4-bromo-1H-benzimidazol-2-yl)benzoate has a molecular weight of 331.17 g/mol, XLogP of 3.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-bromo-1H-benzimidazol-2-yl)benzoate is sourced from PubChem (CID 166067422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).