2-(3H-benzimidazol-5-yliminomethyl)-3,4-dibromo-6-methoxyphenol

C15H11Br2N3O2 — CID 136998783

IUPAC2-(3H-benzimidazol-5-yliminomethyl)-3,4-dibromo-6-methoxyphenol
SMILESCOc1cc(Br)c(Br)c(/C=N/c2ccc3nc[nH]c3c2)c1O
InChIInChI=1S/C15H11Br2N3O2/c1-22-13-5-10(16)14(17)9(15(13)21)6-18-8-2-3-11-12(4-8)20-7-19-11/h2-7,21H,1H3,(H,19,20)/b18-6+
InChIKeyRJDLPECNZOYIMY-NGYBGAFCSA-N
MW425.08 g/mol
LogP4.55
Rot. Bonds3

About 2-(3H-benzimidazol-5-yliminomethyl)-3,4-dibromo-6-methoxyphenol

2-(3H-benzimidazol-5-yliminomethyl)-3,4-dibromo-6-methoxyphenol (PubChem CID 136998783) has the molecular formula C15H11Br2N3O2 and a molecular weight of 425.08 g/mol. Its IUPAC name is 2-(3H-benzimidazol-5-yliminomethyl)-3,4-dibromo-6-methoxyphenol.

Molecular Properties

Compound Name2-(3H-benzimidazol-5-yliminomethyl)-3,4-dibromo-6-methoxyphenol
PubChem CID136998783
Molecular FormulaC15H11Br2N3O2
Molecular Weight425.08 g/mol
Exact Mass422.92
IUPAC Name2-(3H-benzimidazol-5-yliminomethyl)-3,4-dibromo-6-methoxyphenol
SMILESCOc1cc(Br)c(Br)c(/C=N/c2ccc3nc[nH]c3c2)c1O
InChIInChI=1S/C15H11Br2N3O2/c1-22-13-5-10(16)14(17)9(15(13)21)6-18-8-2-3-11-12(4-8)20-7-19-11/h2-7,21H,1H3,(H,19,20)/b18-6+
InChIKeyRJDLPECNZOYIMY-NGYBGAFCSA-N
XLogP4.55
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.08
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3H-benzimidazol-5-yliminomethyl)-3,4-dibromo-6-methoxyphenol?
The IUPAC name of 2-(3H-benzimidazol-5-yliminomethyl)-3,4-dibromo-6-methoxyphenol (CID 136998783) is 2-(3H-benzimidazol-5-yliminomethyl)-3,4-dibromo-6-methoxyphenol.
What is the SMILES notation for 2-(3H-benzimidazol-5-yliminomethyl)-3,4-dibromo-6-methoxyphenol?
The canonical SMILES for 2-(3H-benzimidazol-5-yliminomethyl)-3,4-dibromo-6-methoxyphenol is COc1cc(Br)c(Br)c(/C=N/c2ccc3nc[nH]c3c2)c1O.
What is the InChIKey of 2-(3H-benzimidazol-5-yliminomethyl)-3,4-dibromo-6-methoxyphenol?
The InChIKey is RJDLPECNZOYIMY-NGYBGAFCSA-N. The full InChI is InChI=1S/C15H11Br2N3O2/c1-22-13-5-10(16)14(17)9(15(13)21)6-18-8-2-3-11-12(4-8)20-7-19-11/h2-7,21H,1H3,(H,19,20)/b18-6+.
What are the key properties of 2-(3H-benzimidazol-5-yliminomethyl)-3,4-dibromo-6-methoxyphenol?
2-(3H-benzimidazol-5-yliminomethyl)-3,4-dibromo-6-methoxyphenol has a molecular weight of 425.08 g/mol, XLogP of 4.55, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3H-benzimidazol-5-yliminomethyl)-3,4-dibromo-6-methoxyphenol is sourced from PubChem (CID 136998783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).