N-(2-bromophenyl)-2-(5-nitrofuran-2-yl)-1H-benzimidazole-4-carboxamide

C18H11BrN4O4 — CID 174567416

IUPACN-(2-bromophenyl)-2-(5-nitrofuran-2-yl)-1H-benzimidazole-4-carboxamide
SMILESO=C(Nc1ccccc1Br)c1cccc2[nH]c(-c3ccc([N+](=O)[O-])o3)nc12
InChIInChI=1S/C18H11BrN4O4/c19-11-5-1-2-6-12(11)21-18(24)10-4-3-7-13-16(10)22-17(20-13)14-8-9-15(27-14)23(25)26/h1-9H,(H,20,22)(H,21,24)
InChIKeySEDIQYRBYCBHHZ-UHFFFAOYSA-N
MW427.21 g/mol
LogP4.75
Rot. Bonds4

About N-(2-bromophenyl)-2-(5-nitrofuran-2-yl)-1H-benzimidazole-4-carboxamide

N-(2-bromophenyl)-2-(5-nitrofuran-2-yl)-1H-benzimidazole-4-carboxamide (PubChem CID 174567416) has the molecular formula C18H11BrN4O4 and a molecular weight of 427.21 g/mol. Its IUPAC name is N-(2-bromophenyl)-2-(5-nitrofuran-2-yl)-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-bromophenyl)-2-(5-nitrofuran-2-yl)-1H-benzimidazole-4-carboxamide
PubChem CID174567416
Molecular FormulaC18H11BrN4O4
Molecular Weight427.21 g/mol
Exact Mass426.00
IUPAC NameN-(2-bromophenyl)-2-(5-nitrofuran-2-yl)-1H-benzimidazole-4-carboxamide
SMILESO=C(Nc1ccccc1Br)c1cccc2[nH]c(-c3ccc([N+](=O)[O-])o3)nc12
InChIInChI=1S/C18H11BrN4O4/c19-11-5-1-2-6-12(11)21-18(24)10-4-3-7-13-16(10)22-17(20-13)14-8-9-15(27-14)23(25)26/h1-9H,(H,20,22)(H,21,24)
InChIKeySEDIQYRBYCBHHZ-UHFFFAOYSA-N
XLogP4.75
TPSA114.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.21
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(5-fluorofuran-2-yl)-N-phenyl-1H-benzimidazole-4-carboxamide
CID 174567423
methyl 2-(5-bromofuran-2-yl)-1H-benzimidazole-4-carboxylate
CID 113293389
N-(2-bromophenyl)quinoline-8-carboxamide
CID 60651885
2-(5-nitrofuran-2-yl)-1H-imidazo[4,5-f][1,10]phenanthroline
CID 90915882
methyl 2-[(2-methyl-1H-benzimidazole-4-carbonyl)amino]benzoate
CID 110701106
N-(2-fluorophenyl)-2-(3,4,5-trihydroxyphenyl)-1H-benzimidazole-4-carboxamide
CID 135936848
2-methyl-N-[2-(trifluoromethyl)phenyl]-1H-benzimidazole-4-carboxamide
CID 110701097
N-(2-bromophenyl)-2,4-dinitrobenzamide
CID 4244481
N-(2-acetylphenyl)-5-nitrofuran-2-carboxamide
CID 17146683
2-(5-ethylfuran-2-yl)-1H-benzimidazole-4-carboxylic acid
CID 79093987
5-nitro-N-(2-oxo-1H-quinolin-5-yl)furan-2-carboxamide
CID 166634873
2-(1H-indazol-3-yl)-N-[(4-nitrophenyl)methyl]-1H-benzimidazole-4-carboxamide
CID 135750644

Frequently Asked Questions

What is the IUPAC name of N-(2-bromophenyl)-2-(5-nitrofuran-2-yl)-1H-benzimidazole-4-carboxamide?
The IUPAC name of N-(2-bromophenyl)-2-(5-nitrofuran-2-yl)-1H-benzimidazole-4-carboxamide (CID 174567416) is N-(2-bromophenyl)-2-(5-nitrofuran-2-yl)-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for N-(2-bromophenyl)-2-(5-nitrofuran-2-yl)-1H-benzimidazole-4-carboxamide?
The canonical SMILES for N-(2-bromophenyl)-2-(5-nitrofuran-2-yl)-1H-benzimidazole-4-carboxamide is O=C(Nc1ccccc1Br)c1cccc2[nH]c(-c3ccc([N+](=O)[O-])o3)nc12.
What is the InChIKey of N-(2-bromophenyl)-2-(5-nitrofuran-2-yl)-1H-benzimidazole-4-carboxamide?
The InChIKey is SEDIQYRBYCBHHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11BrN4O4/c19-11-5-1-2-6-12(11)21-18(24)10-4-3-7-13-16(10)22-17(20-13)14-8-9-15(27-14)23(25)26/h1-9H,(H,20,22)(H,21,24).
What are the key properties of N-(2-bromophenyl)-2-(5-nitrofuran-2-yl)-1H-benzimidazole-4-carboxamide?
N-(2-bromophenyl)-2-(5-nitrofuran-2-yl)-1H-benzimidazole-4-carboxamide has a molecular weight of 427.21 g/mol, XLogP of 4.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromophenyl)-2-(5-nitrofuran-2-yl)-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 174567416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).