ethyl 2-(2-bromoanilino)-3H-benzimidazole-5-carboxylate

C16H14BrN3O2 — CID 82563178

IUPACethyl 2-(2-bromoanilino)-3H-benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2nc(Nc3ccccc3Br)[nH]c2c1
InChIInChI=1S/C16H14BrN3O2/c1-2-22-15(21)10-7-8-13-14(9-10)20-16(19-13)18-12-6-4-3-5-11(12)17/h3-9H,2H2,1H3,(H2,18,19,20)
InChIKeyKMLGSCZNZBPFJV-UHFFFAOYSA-N
MW360.21 g/mol
LogP4.25
Rot. Bonds4

About ethyl 2-(2-bromoanilino)-3H-benzimidazole-5-carboxylate

ethyl 2-(2-bromoanilino)-3H-benzimidazole-5-carboxylate (PubChem CID 82563178) has the molecular formula C16H14BrN3O2 and a molecular weight of 360.21 g/mol. Its IUPAC name is ethyl 2-(2-bromoanilino)-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-bromoanilino)-3H-benzimidazole-5-carboxylate
PubChem CID82563178
Molecular FormulaC16H14BrN3O2
Molecular Weight360.21 g/mol
Exact Mass359.03
IUPAC Nameethyl 2-(2-bromoanilino)-3H-benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2nc(Nc3ccccc3Br)[nH]c2c1
InChIInChI=1S/C16H14BrN3O2/c1-2-22-15(21)10-7-8-13-14(9-10)20-16(19-13)18-12-6-4-3-5-11(12)17/h3-9H,2H2,1H3,(H2,18,19,20)
InChIKeyKMLGSCZNZBPFJV-UHFFFAOYSA-N
XLogP4.25
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.21
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-bromoanilino)-3H-benzimidazole-5-carboxylic acid
CID 68520464
ethyl 2-(2,6-difluoroanilino)-3H-benzimidazole-5-carboxylate
CID 82563145
2-[(6-ethoxycarbonyl-1H-benzimidazol-2-yl)amino]propanoic acid
CID 82563190
ethyl 2-(3-nitroanilino)-3H-benzimidazole-5-carboxylate
CID 82563148
ethyl 2-chloro-3H-benzimidazole-5-carboxylate
CID 24799637
ethyl 2-[(3,5-dichlorophenyl)methylamino]-3H-benzimidazole-5-carboxylate
CID 82564622
ethyl 2-(thiophen-2-ylmethylamino)-3H-benzimidazole-5-carboxylate
CID 82564599
ethyl 2-(chloromethyl)-3H-benzimidazole-5-carboxylate;hydrochloride
CID 166000746
ethyl 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate;dihydrate
CID 134694491
ethyl 2-(4-chlorophenyl)-3H-benzimidazole-5-carboxylate
CID 91673681
2-(4-ethylanilino)-3H-benzimidazole-5-carboxamide
CID 101429158
ethyl 4-bromo-3-hydrazinylbenzoate
CID 131028367

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-bromoanilino)-3H-benzimidazole-5-carboxylate?
The IUPAC name of ethyl 2-(2-bromoanilino)-3H-benzimidazole-5-carboxylate (CID 82563178) is ethyl 2-(2-bromoanilino)-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 2-(2-bromoanilino)-3H-benzimidazole-5-carboxylate?
The canonical SMILES for ethyl 2-(2-bromoanilino)-3H-benzimidazole-5-carboxylate is CCOC(=O)c1ccc2nc(Nc3ccccc3Br)[nH]c2c1.
What is the InChIKey of ethyl 2-(2-bromoanilino)-3H-benzimidazole-5-carboxylate?
The InChIKey is KMLGSCZNZBPFJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3O2/c1-2-22-15(21)10-7-8-13-14(9-10)20-16(19-13)18-12-6-4-3-5-11(12)17/h3-9H,2H2,1H3,(H2,18,19,20).
What are the key properties of ethyl 2-(2-bromoanilino)-3H-benzimidazole-5-carboxylate?
ethyl 2-(2-bromoanilino)-3H-benzimidazole-5-carboxylate has a molecular weight of 360.21 g/mol, XLogP of 4.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-bromoanilino)-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 82563178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).