(5,7-dibromo-4,6-dinitro-1H-benzimidazol-2-yl)methanol

C8H4Br2N4O5 — CID 142772901

IUPAC(5,7-dibromo-4,6-dinitro-1H-benzimidazol-2-yl)methanol
SMILESO=[N+]([O-])c1c(Br)c([N+](=O)[O-])c2nc(CO)[nH]c2c1Br
InChIInChI=1S/C8H4Br2N4O5/c9-3-5-6(12-2(1-15)11-5)8(14(18)19)4(10)7(3)13(16)17/h15H,1H2,(H,11,12)
InChIKeyBHGSWLUAJAHHNW-UHFFFAOYSA-N
MW395.95 g/mol
LogP2.40
Rot. Bonds3

About (5,7-dibromo-4,6-dinitro-1H-benzimidazol-2-yl)methanol

(5,7-dibromo-4,6-dinitro-1H-benzimidazol-2-yl)methanol (PubChem CID 142772901) has the molecular formula C8H4Br2N4O5 and a molecular weight of 395.95 g/mol. Its IUPAC name is (5,7-dibromo-4,6-dinitro-1H-benzimidazol-2-yl)methanol.

Molecular Properties

Compound Name(5,7-dibromo-4,6-dinitro-1H-benzimidazol-2-yl)methanol
PubChem CID142772901
Molecular FormulaC8H4Br2N4O5
Molecular Weight395.95 g/mol
Exact Mass393.85
IUPAC Name(5,7-dibromo-4,6-dinitro-1H-benzimidazol-2-yl)methanol
SMILESO=[N+]([O-])c1c(Br)c([N+](=O)[O-])c2nc(CO)[nH]c2c1Br
InChIInChI=1S/C8H4Br2N4O5/c9-3-5-6(12-2(1-15)11-5)8(14(18)19)4(10)7(3)13(16)17/h15H,1H2,(H,11,12)
InChIKeyBHGSWLUAJAHHNW-UHFFFAOYSA-N
XLogP2.40
TPSA135.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.95
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (5,7-dibromo-4,6-dinitro-1H-benzimidazol-2-yl)methanol 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 (5,7-dibromo-4,6-dinitro-1H-benzimidazol-2-yl)methanol?
The IUPAC name of (5,7-dibromo-4,6-dinitro-1H-benzimidazol-2-yl)methanol (CID 142772901) is (5,7-dibromo-4,6-dinitro-1H-benzimidazol-2-yl)methanol.
What is the SMILES notation for (5,7-dibromo-4,6-dinitro-1H-benzimidazol-2-yl)methanol?
The canonical SMILES for (5,7-dibromo-4,6-dinitro-1H-benzimidazol-2-yl)methanol is O=[N+]([O-])c1c(Br)c([N+](=O)[O-])c2nc(CO)[nH]c2c1Br.
What is the InChIKey of (5,7-dibromo-4,6-dinitro-1H-benzimidazol-2-yl)methanol?
The InChIKey is BHGSWLUAJAHHNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4Br2N4O5/c9-3-5-6(12-2(1-15)11-5)8(14(18)19)4(10)7(3)13(16)17/h15H,1H2,(H,11,12).
What are the key properties of (5,7-dibromo-4,6-dinitro-1H-benzimidazol-2-yl)methanol?
(5,7-dibromo-4,6-dinitro-1H-benzimidazol-2-yl)methanol has a molecular weight of 395.95 g/mol, XLogP of 2.40, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5,7-dibromo-4,6-dinitro-1H-benzimidazol-2-yl)methanol is sourced from PubChem (CID 142772901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).