2-[(4,5,6,7-tetrabromo-1H-benzimidazol-2-yl)amino]ethanol

C9H7Br4N3O — CID 11352374

IUPAC2-[(4,5,6,7-tetrabromo-1H-benzimidazol-2-yl)amino]ethanol
SMILESOCCNc1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1
InChIInChI=1S/C9H7Br4N3O/c10-3-4(11)6(13)8-7(5(3)12)15-9(16-8)14-1-2-17/h17H,1-2H2,(H2,14,15,16)
InChIKeyXQWHFWPXLBMSBW-UHFFFAOYSA-N
MW492.79 g/mol
LogP4.02
Rot. Bonds3

About 2-[(4,5,6,7-tetrabromo-1H-benzimidazol-2-yl)amino]ethanol

2-[(4,5,6,7-tetrabromo-1H-benzimidazol-2-yl)amino]ethanol (PubChem CID 11352374) has the molecular formula C9H7Br4N3O and a molecular weight of 492.79 g/mol. Its IUPAC name is 2-[(4,5,6,7-tetrabromo-1H-benzimidazol-2-yl)amino]ethanol.

Molecular Properties

Compound Name2-[(4,5,6,7-tetrabromo-1H-benzimidazol-2-yl)amino]ethanol
PubChem CID11352374
Molecular FormulaC9H7Br4N3O
Molecular Weight492.79 g/mol
Exact Mass488.73
IUPAC Name2-[(4,5,6,7-tetrabromo-1H-benzimidazol-2-yl)amino]ethanol
SMILESOCCNc1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1
InChIInChI=1S/C9H7Br4N3O/c10-3-4(11)6(13)8-7(5(3)12)15-9(16-8)14-1-2-17/h17H,1-2H2,(H2,14,15,16)
InChIKeyXQWHFWPXLBMSBW-UHFFFAOYSA-N
XLogP4.02
TPSA60.94 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.79
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 2-[(4,5,6,7-tetrabromo-1H-benzimidazol-2-yl)amino]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5,6,7-tetrabromo-1H-benzimidazol-2-yl)amino]ethanol?
The IUPAC name of 2-[(4,5,6,7-tetrabromo-1H-benzimidazol-2-yl)amino]ethanol (CID 11352374) is 2-[(4,5,6,7-tetrabromo-1H-benzimidazol-2-yl)amino]ethanol.
What is the SMILES notation for 2-[(4,5,6,7-tetrabromo-1H-benzimidazol-2-yl)amino]ethanol?
The canonical SMILES for 2-[(4,5,6,7-tetrabromo-1H-benzimidazol-2-yl)amino]ethanol is OCCNc1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1.
What is the InChIKey of 2-[(4,5,6,7-tetrabromo-1H-benzimidazol-2-yl)amino]ethanol?
The InChIKey is XQWHFWPXLBMSBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Br4N3O/c10-3-4(11)6(13)8-7(5(3)12)15-9(16-8)14-1-2-17/h17H,1-2H2,(H2,14,15,16).
What are the key properties of 2-[(4,5,6,7-tetrabromo-1H-benzimidazol-2-yl)amino]ethanol?
2-[(4,5,6,7-tetrabromo-1H-benzimidazol-2-yl)amino]ethanol has a molecular weight of 492.79 g/mol, XLogP of 4.02, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5,6,7-tetrabromo-1H-benzimidazol-2-yl)amino]ethanol is sourced from PubChem (CID 11352374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).