2,5,6-tribromo-1-(2-methylpropyl)-4-nitrobenzimidazole

C11H10Br3N3O2 — CID 118528911

IUPAC2,5,6-tribromo-1-(2-methylpropyl)-4-nitrobenzimidazole
SMILESCC(C)Cn1c(Br)nc2c([N+](=O)[O-])c(Br)c(Br)cc21
InChIInChI=1S/C11H10Br3N3O2/c1-5(2)4-16-7-3-6(12)8(13)10(17(18)19)9(7)15-11(16)14/h3,5H,4H2,1-2H3
InChIKeyYOAMTFXZAZVUMU-UHFFFAOYSA-N
MW455.93 g/mol
LogP4.89
Rot. Bonds3

About 2,5,6-tribromo-1-(2-methylpropyl)-4-nitrobenzimidazole

2,5,6-tribromo-1-(2-methylpropyl)-4-nitrobenzimidazole (PubChem CID 118528911) has the molecular formula C11H10Br3N3O2 and a molecular weight of 455.93 g/mol. Its IUPAC name is 2,5,6-tribromo-1-(2-methylpropyl)-4-nitrobenzimidazole.

Molecular Properties

Compound Name2,5,6-tribromo-1-(2-methylpropyl)-4-nitrobenzimidazole
PubChem CID118528911
Molecular FormulaC11H10Br3N3O2
Molecular Weight455.93 g/mol
Exact Mass452.83
IUPAC Name2,5,6-tribromo-1-(2-methylpropyl)-4-nitrobenzimidazole
SMILESCC(C)Cn1c(Br)nc2c([N+](=O)[O-])c(Br)c(Br)cc21
InChIInChI=1S/C11H10Br3N3O2/c1-5(2)4-16-7-3-6(12)8(13)10(17(18)19)9(7)15-11(16)14/h3,5H,4H2,1-2H3
InChIKeyYOAMTFXZAZVUMU-UHFFFAOYSA-N
XLogP4.89
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.93
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1,2,4-tribromo-5-nitrobenzene;1-(2,5,6-tribromo-4-nitrobenzimidazol-1-yl)propan-2-ol
CID 157181444
N-(azepan-4-yl)-5,6-dibromo-1-(2-methylpropyl)-4-nitrobenzimidazol-2-amine;hydrochloride
CID 135144664
N-[2-(2-aminoethoxy)ethyl]-5,6-dibromo-4-nitro-1-propan-2-ylbenzimidazol-2-amine
CID 118524570
(3R)-1-(5,6-dibromo-4-nitro-1-propylbenzimidazol-2-yl)pyrrolidin-3-amine
CID 135144683
5,6-dibromo-4-nitro-2-piperazin-1-yl-1-(2-piperazin-1-ylethyl)benzimidazole
CID 118524557
1-(5,6-dibromo-4-nitro-1-propan-2-ylbenzimidazol-2-yl)piperidin-4-amine;hydrochloride
CID 135144620
2,5-dibromo-6-fluoro-4-nitro-1-propan-2-ylbenzimidazole;2,5-dibromo-6-fluoro-1-propan-2-ylbenzimidazole
CID 159712483
2-(5,6-dibromo-4-nitro-2-piperazin-1-ylbenzimidazol-1-yl)ethanol;hydrochloride
CID 135144665
5,6-dibromo-4-nitro-1-propan-2-yl-N-pyrrolidin-2-ylbenzimidazol-2-amine
CID 129174661
(3S)-1-(5,6-dibromo-4-nitro-1-propan-2-ylbenzimidazol-2-yl)piperidin-3-amine
CID 90242359
5,6-dibromo-4-nitro-2-piperazin-1-yl-1-prop-2-ynylbenzimidazole;hydrochloride
CID 118524567
[1-(5,6-dibromo-4-nitro-1-propan-2-ylbenzimidazol-2-yl)piperidin-3-yl]methanol
CID 118524591

Frequently Asked Questions

What is the IUPAC name of 2,5,6-tribromo-1-(2-methylpropyl)-4-nitrobenzimidazole?
The IUPAC name of 2,5,6-tribromo-1-(2-methylpropyl)-4-nitrobenzimidazole (CID 118528911) is 2,5,6-tribromo-1-(2-methylpropyl)-4-nitrobenzimidazole.
What is the SMILES notation for 2,5,6-tribromo-1-(2-methylpropyl)-4-nitrobenzimidazole?
The canonical SMILES for 2,5,6-tribromo-1-(2-methylpropyl)-4-nitrobenzimidazole is CC(C)Cn1c(Br)nc2c([N+](=O)[O-])c(Br)c(Br)cc21.
What is the InChIKey of 2,5,6-tribromo-1-(2-methylpropyl)-4-nitrobenzimidazole?
The InChIKey is YOAMTFXZAZVUMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Br3N3O2/c1-5(2)4-16-7-3-6(12)8(13)10(17(18)19)9(7)15-11(16)14/h3,5H,4H2,1-2H3.
What are the key properties of 2,5,6-tribromo-1-(2-methylpropyl)-4-nitrobenzimidazole?
2,5,6-tribromo-1-(2-methylpropyl)-4-nitrobenzimidazole has a molecular weight of 455.93 g/mol, XLogP of 4.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,6-tribromo-1-(2-methylpropyl)-4-nitrobenzimidazole is sourced from PubChem (CID 118528911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).