5,6-dibromo-4-nitro-2-piperazin-1-yl-1-(2-piperazin-1-ylethyl)benzimidazole

C17H23Br2N7O2 — CID 118524557

IUPAC5,6-dibromo-4-nitro-2-piperazin-1-yl-1-(2-piperazin-1-ylethyl)benzimidazole
SMILESO=[N+]([O-])c1c(Br)c(Br)cc2c1nc(N1CCNCC1)n2CCN1CCNCC1
InChIInChI=1S/C17H23Br2N7O2/c18-12-11-13-15(16(14(12)19)26(27)28)22-17(24-7-3-21-4-8-24)25(13)10-9-23-5-1-20-2-6-23/h11,20-21H,1-10H2
InChIKeyKEFZTQCRCZHIBL-UHFFFAOYSA-N
MW517.23 g/mol
LogP1.78
Rot. Bonds5

About 5,6-dibromo-4-nitro-2-piperazin-1-yl-1-(2-piperazin-1-ylethyl)benzimidazole

5,6-dibromo-4-nitro-2-piperazin-1-yl-1-(2-piperazin-1-ylethyl)benzimidazole (PubChem CID 118524557) has the molecular formula C17H23Br2N7O2 and a molecular weight of 517.23 g/mol. Its IUPAC name is 5,6-dibromo-4-nitro-2-piperazin-1-yl-1-(2-piperazin-1-ylethyl)benzimidazole.

Molecular Properties

Compound Name5,6-dibromo-4-nitro-2-piperazin-1-yl-1-(2-piperazin-1-ylethyl)benzimidazole
PubChem CID118524557
Molecular FormulaC17H23Br2N7O2
Molecular Weight517.23 g/mol
Exact Mass515.03
IUPAC Name5,6-dibromo-4-nitro-2-piperazin-1-yl-1-(2-piperazin-1-ylethyl)benzimidazole
SMILESO=[N+]([O-])c1c(Br)c(Br)cc2c1nc(N1CCNCC1)n2CCN1CCNCC1
InChIInChI=1S/C17H23Br2N7O2/c18-12-11-13-15(16(14(12)19)26(27)28)22-17(24-7-3-21-4-8-24)25(13)10-9-23-5-1-20-2-6-23/h11,20-21H,1-10H2
InChIKeyKEFZTQCRCZHIBL-UHFFFAOYSA-N
XLogP1.78
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.23
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(5,6-dibromo-4-nitro-2-piperazin-1-ylbenzimidazol-1-yl)ethanol;hydrochloride
CID 135144665
3-(5,6-dibromo-4-nitro-2-piperazin-1-ylbenzimidazol-1-yl)propan-1-amine;hydrochloride
CID 118524551
5,6-dibromo-4-nitro-2-piperazin-1-yl-1-prop-2-ynylbenzimidazole;hydrochloride
CID 118524567
(3R)-1-(5,6-dibromo-4-nitro-1-propylbenzimidazol-2-yl)pyrrolidin-3-amine
CID 135144683
5,6-dichloro-1-ethyl-4-nitro-2-piperazin-1-ylbenzimidazole;hydrochloride
CID 135144731
5,6-dibromo-1-ethyl-2-piperazin-1-yl-4-(trifluoromethyl)benzimidazole
CID 118524545
2,5,6-tribromo-1-(2-methylpropyl)-4-nitrobenzimidazole
CID 118528911
5-bromo-6-methyl-4-nitro-2-piperazin-1-yl-1-propan-2-ylbenzimidazole;2,2,2-trifluoroacetic acid
CID 118524536
5,6-dimethyl-4-nitro-2-piperazin-1-yl-1-propan-2-ylbenzimidazole
CID 135161128
[1-(5,6-dibromo-4-nitro-1-propan-2-ylbenzimidazol-2-yl)piperidin-3-yl]methanol
CID 118524591
N-(azepan-4-yl)-5,6-dibromo-1-(2-methylpropyl)-4-nitrobenzimidazol-2-amine;hydrochloride
CID 135144664
(3S)-1-(5,6-dibromo-4-nitro-1-propan-2-ylbenzimidazol-2-yl)piperidin-3-amine
CID 90242359

Frequently Asked Questions

What is the IUPAC name of 5,6-dibromo-4-nitro-2-piperazin-1-yl-1-(2-piperazin-1-ylethyl)benzimidazole?
The IUPAC name of 5,6-dibromo-4-nitro-2-piperazin-1-yl-1-(2-piperazin-1-ylethyl)benzimidazole (CID 118524557) is 5,6-dibromo-4-nitro-2-piperazin-1-yl-1-(2-piperazin-1-ylethyl)benzimidazole.
What is the SMILES notation for 5,6-dibromo-4-nitro-2-piperazin-1-yl-1-(2-piperazin-1-ylethyl)benzimidazole?
The canonical SMILES for 5,6-dibromo-4-nitro-2-piperazin-1-yl-1-(2-piperazin-1-ylethyl)benzimidazole is O=[N+]([O-])c1c(Br)c(Br)cc2c1nc(N1CCNCC1)n2CCN1CCNCC1.
What is the InChIKey of 5,6-dibromo-4-nitro-2-piperazin-1-yl-1-(2-piperazin-1-ylethyl)benzimidazole?
The InChIKey is KEFZTQCRCZHIBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23Br2N7O2/c18-12-11-13-15(16(14(12)19)26(27)28)22-17(24-7-3-21-4-8-24)25(13)10-9-23-5-1-20-2-6-23/h11,20-21H,1-10H2.
What are the key properties of 5,6-dibromo-4-nitro-2-piperazin-1-yl-1-(2-piperazin-1-ylethyl)benzimidazole?
5,6-dibromo-4-nitro-2-piperazin-1-yl-1-(2-piperazin-1-ylethyl)benzimidazole has a molecular weight of 517.23 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dibromo-4-nitro-2-piperazin-1-yl-1-(2-piperazin-1-ylethyl)benzimidazole is sourced from PubChem (CID 118524557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).