1,2,4-tribromo-5-nitrobenzene;1-(2,5,6-tribromo-4-nitrobenzimidazol-1-yl)propan-2-ol

C16H10Br6N4O5 — CID 157181444

IUPAC1,2,4-tribromo-5-nitrobenzene;1-(2,5,6-tribromo-4-nitrobenzimidazol-1-yl)propan-2-ol
SMILESCC(O)Cn1c(Br)nc2c([N+](=O)[O-])c(Br)c(Br)cc21.O=[N+]([O-])c1cc(Br)c(Br)cc1Br
InChIInChI=1S/C10H8Br3N3O3.C6H2Br3NO2/c1-4(17)3-15-6-2-5(11)7(12)9(16(18)19)8(6)14-10(15)13;7-3-1-5(9)6(10(11)12)2-4(3)8/h2,4,17H,3H2,1H3;1-2H
InChIKeyAOPPPXHDFWTVBJ-UHFFFAOYSA-N
MW817.70 g/mol
LogP7.50
Rot. Bonds4

About 1,2,4-tribromo-5-nitrobenzene;1-(2,5,6-tribromo-4-nitrobenzimidazol-1-yl)propan-2-ol

1,2,4-tribromo-5-nitrobenzene;1-(2,5,6-tribromo-4-nitrobenzimidazol-1-yl)propan-2-ol (PubChem CID 157181444) has the molecular formula C16H10Br6N4O5 and a molecular weight of 817.70 g/mol. Its IUPAC name is 1,2,4-tribromo-5-nitrobenzene;1-(2,5,6-tribromo-4-nitrobenzimidazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name1,2,4-tribromo-5-nitrobenzene;1-(2,5,6-tribromo-4-nitrobenzimidazol-1-yl)propan-2-ol
PubChem CID157181444
Molecular FormulaC16H10Br6N4O5
Molecular Weight817.70 g/mol
Exact Mass811.58
IUPAC Name1,2,4-tribromo-5-nitrobenzene;1-(2,5,6-tribromo-4-nitrobenzimidazol-1-yl)propan-2-ol
SMILESCC(O)Cn1c(Br)nc2c([N+](=O)[O-])c(Br)c(Br)cc21.O=[N+]([O-])c1cc(Br)c(Br)cc1Br
InChIInChI=1S/C10H8Br3N3O3.C6H2Br3NO2/c1-4(17)3-15-6-2-5(11)7(12)9(16(18)19)8(6)14-10(15)13;7-3-1-5(9)6(10(11)12)2-4(3)8/h2,4,17H,3H2,1H3;1-2H
InChIKeyAOPPPXHDFWTVBJ-UHFFFAOYSA-N
XLogP7.50
TPSA124.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.70
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'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-tribromo-1-(2-methylpropyl)-4-nitrobenzimidazole
CID 118528911
1-(2,5-dibromo-4-nitroimidazol-1-yl)propan-2-ol
CID 134862838
N-(azepan-4-yl)-5,6-dibromo-1-(2-methylpropyl)-4-nitrobenzimidazol-2-amine;hydrochloride
CID 135144664
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
N-[2-(2-aminoethoxy)ethyl]-5,6-dibromo-4-nitro-1-propan-2-ylbenzimidazol-2-amine
CID 118524570
[1-(5,6-dibromo-4-nitro-1-propan-2-ylbenzimidazol-2-yl)piperidin-3-yl]methanol
CID 118524591
(3R)-1-(5,6-dibromo-4-nitro-1-propylbenzimidazol-2-yl)pyrrolidin-3-amine
CID 135144683
1-(5,6-dibromo-4-nitro-1-propan-2-ylbenzimidazol-2-yl)piperidin-4-amine;hydrochloride
CID 135144620
5,6-dibromo-4-nitro-2-piperazin-1-yl-1-(2-piperazin-1-ylethyl)benzimidazole
CID 118524557
2,5-dibromo-6-fluoro-4-nitro-1-propan-2-ylbenzimidazole;2,5-dibromo-6-fluoro-1-propan-2-ylbenzimidazole
CID 159712483
2,7-dibromo-9-(2-ethylhexyl)-3,6-dinitrocarbazole
CID 12982433

Frequently Asked Questions

What is the IUPAC name of 1,2,4-tribromo-5-nitrobenzene;1-(2,5,6-tribromo-4-nitrobenzimidazol-1-yl)propan-2-ol?
The IUPAC name of 1,2,4-tribromo-5-nitrobenzene;1-(2,5,6-tribromo-4-nitrobenzimidazol-1-yl)propan-2-ol (CID 157181444) is 1,2,4-tribromo-5-nitrobenzene;1-(2,5,6-tribromo-4-nitrobenzimidazol-1-yl)propan-2-ol.
What is the SMILES notation for 1,2,4-tribromo-5-nitrobenzene;1-(2,5,6-tribromo-4-nitrobenzimidazol-1-yl)propan-2-ol?
The canonical SMILES for 1,2,4-tribromo-5-nitrobenzene;1-(2,5,6-tribromo-4-nitrobenzimidazol-1-yl)propan-2-ol is CC(O)Cn1c(Br)nc2c([N+](=O)[O-])c(Br)c(Br)cc21.O=[N+]([O-])c1cc(Br)c(Br)cc1Br.
What is the InChIKey of 1,2,4-tribromo-5-nitrobenzene;1-(2,5,6-tribromo-4-nitrobenzimidazol-1-yl)propan-2-ol?
The InChIKey is AOPPPXHDFWTVBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Br3N3O3.C6H2Br3NO2/c1-4(17)3-15-6-2-5(11)7(12)9(16(18)19)8(6)14-10(15)13;7-3-1-5(9)6(10(11)12)2-4(3)8/h2,4,17H,3H2,1H3;1-2H.
What are the key properties of 1,2,4-tribromo-5-nitrobenzene;1-(2,5,6-tribromo-4-nitrobenzimidazol-1-yl)propan-2-ol?
1,2,4-tribromo-5-nitrobenzene;1-(2,5,6-tribromo-4-nitrobenzimidazol-1-yl)propan-2-ol has a molecular weight of 817.70 g/mol, XLogP of 7.50, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4-tribromo-5-nitrobenzene;1-(2,5,6-tribromo-4-nitrobenzimidazol-1-yl)propan-2-ol is sourced from PubChem (CID 157181444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).