2-[(1H-benzimidazol-2-ylhydrazinylidene)methyl]-4-bromophenol

C14H11BrN4O — CID 3693385

IUPAC2-[(1H-benzimidazol-2-ylhydrazinylidene)methyl]-4-bromophenol
SMILESOc1ccc(Br)cc1C=NNc1nc2ccccc2[nH]1
InChIInChI=1S/C14H11BrN4O/c15-10-5-6-13(20)9(7-10)8-16-19-14-17-11-3-1-2-4-12(11)18-14/h1-8,20H,(H2,17,18,19)
InChIKeyQVZBZEXZDHJZAW-UHFFFAOYSA-N
MW331.17 g/mol
LogP3.48
Rot. Bonds3

About 2-[(1H-benzimidazol-2-ylhydrazinylidene)methyl]-4-bromophenol

2-[(1H-benzimidazol-2-ylhydrazinylidene)methyl]-4-bromophenol (PubChem CID 3693385) has the molecular formula C14H11BrN4O and a molecular weight of 331.17 g/mol. Its IUPAC name is 2-[(1H-benzimidazol-2-ylhydrazinylidene)methyl]-4-bromophenol.

Molecular Properties

Compound Name2-[(1H-benzimidazol-2-ylhydrazinylidene)methyl]-4-bromophenol
PubChem CID3693385
Molecular FormulaC14H11BrN4O
Molecular Weight331.17 g/mol
Exact Mass330.01
IUPAC Name2-[(1H-benzimidazol-2-ylhydrazinylidene)methyl]-4-bromophenol
SMILESOc1ccc(Br)cc1C=NNc1nc2ccccc2[nH]1
InChIInChI=1S/C14H11BrN4O/c15-10-5-6-13(20)9(7-10)8-16-19-14-17-11-3-1-2-4-12(11)18-14/h1-8,20H,(H2,17,18,19)
InChIKeyQVZBZEXZDHJZAW-UHFFFAOYSA-N
XLogP3.48
TPSA73.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.17
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1H-benzimidazol-2-ylhydrazinylidene)methyl]-4-bromophenol?
The IUPAC name of 2-[(1H-benzimidazol-2-ylhydrazinylidene)methyl]-4-bromophenol (CID 3693385) is 2-[(1H-benzimidazol-2-ylhydrazinylidene)methyl]-4-bromophenol.
What is the SMILES notation for 2-[(1H-benzimidazol-2-ylhydrazinylidene)methyl]-4-bromophenol?
The canonical SMILES for 2-[(1H-benzimidazol-2-ylhydrazinylidene)methyl]-4-bromophenol is Oc1ccc(Br)cc1C=NNc1nc2ccccc2[nH]1.
What is the InChIKey of 2-[(1H-benzimidazol-2-ylhydrazinylidene)methyl]-4-bromophenol?
The InChIKey is QVZBZEXZDHJZAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN4O/c15-10-5-6-13(20)9(7-10)8-16-19-14-17-11-3-1-2-4-12(11)18-14/h1-8,20H,(H2,17,18,19).
What are the key properties of 2-[(1H-benzimidazol-2-ylhydrazinylidene)methyl]-4-bromophenol?
2-[(1H-benzimidazol-2-ylhydrazinylidene)methyl]-4-bromophenol has a molecular weight of 331.17 g/mol, XLogP of 3.48, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1H-benzimidazol-2-ylhydrazinylidene)methyl]-4-bromophenol is sourced from PubChem (CID 3693385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).