2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-(3-bromo-4-nitrophenyl)acetamide

C17H12BrN7O4 — CID 156768743

IUPAC2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-(3-bromo-4-nitrophenyl)acetamide
SMILESNc1nonc1-c1nc2ccccc2n1CC(=O)Nc1ccc([N+](=O)[O-])c(Br)c1
InChIInChI=1S/C17H12BrN7O4/c18-10-7-9(5-6-12(10)25(27)28)20-14(26)8-24-13-4-2-1-3-11(13)21-17(24)15-16(19)23-29-22-15/h1-7H,8H2,(H2,19,23)(H,20,26)
InChIKeyAHFNASODICHIRA-UHFFFAOYSA-N
MW458.23 g/mol
LogP2.98
Rot. Bonds5

About 2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-(3-bromo-4-nitrophenyl)acetamide

2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-(3-bromo-4-nitrophenyl)acetamide (PubChem CID 156768743) has the molecular formula C17H12BrN7O4 and a molecular weight of 458.23 g/mol. Its IUPAC name is 2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-(3-bromo-4-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-(3-bromo-4-nitrophenyl)acetamide
PubChem CID156768743
Molecular FormulaC17H12BrN7O4
Molecular Weight458.23 g/mol
Exact Mass457.01
IUPAC Name2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-(3-bromo-4-nitrophenyl)acetamide
SMILESNc1nonc1-c1nc2ccccc2n1CC(=O)Nc1ccc([N+](=O)[O-])c(Br)c1
InChIInChI=1S/C17H12BrN7O4/c18-10-7-9(5-6-12(10)25(27)28)20-14(26)8-24-13-4-2-1-3-11(13)21-17(24)15-16(19)23-29-22-15/h1-7H,8H2,(H2,19,23)(H,20,26)
InChIKeyAHFNASODICHIRA-UHFFFAOYSA-N
XLogP2.98
TPSA155.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.23
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-(2-methylquinolin-6-yl)acetamide
CID 1259483
2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-(4-ethylphenyl)acetamide
CID 1096323
2-[(Z)-[[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]acetyl]hydrazinylidene]methyl]-4-bromo-6-nitrophenolate
CID 6998525
2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-(1-oxo-3H-2-benzofuran-5-yl)acetamide
CID 2947726
2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-[3,5-bis(trifluoromethyl)phenyl]acetamide
CID 156768738
ethyl 4-[[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]acetyl]amino]benzoate
CID 1017543
2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-(2,4-difluorophenyl)acetamide
CID 1130343
2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
CID 6031270
2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
CID 4186011
2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-[4-(piperidine-1-carbonyl)phenyl]acetamide
CID 5298813
2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-[3-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 178070889
2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-[3-[5-(2-ethylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 178070859

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-(3-bromo-4-nitrophenyl)acetamide?
The IUPAC name of 2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-(3-bromo-4-nitrophenyl)acetamide (CID 156768743) is 2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-(3-bromo-4-nitrophenyl)acetamide.
What is the SMILES notation for 2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-(3-bromo-4-nitrophenyl)acetamide?
The canonical SMILES for 2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-(3-bromo-4-nitrophenyl)acetamide is Nc1nonc1-c1nc2ccccc2n1CC(=O)Nc1ccc([N+](=O)[O-])c(Br)c1.
What is the InChIKey of 2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-(3-bromo-4-nitrophenyl)acetamide?
The InChIKey is AHFNASODICHIRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrN7O4/c18-10-7-9(5-6-12(10)25(27)28)20-14(26)8-24-13-4-2-1-3-11(13)21-17(24)15-16(19)23-29-22-15/h1-7H,8H2,(H2,19,23)(H,20,26).
What are the key properties of 2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-(3-bromo-4-nitrophenyl)acetamide?
2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-(3-bromo-4-nitrophenyl)acetamide has a molecular weight of 458.23 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-(3-bromo-4-nitrophenyl)acetamide is sourced from PubChem (CID 156768743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).