2-[(E)-benzimidazol-1-yliminomethyl]-4-bromophenol

C14H10BrN3O — CID 135513625

IUPAC2-[(E)-benzimidazol-1-yliminomethyl]-4-bromophenol
SMILESOc1ccc(Br)cc1/C=N/n1cnc2ccccc21
InChIInChI=1S/C14H10BrN3O/c15-11-5-6-14(19)10(7-11)8-17-18-9-16-12-3-1-2-4-13(12)18/h1-9,19H/b17-8+
InChIKeyVUPLVNXXLZLDAX-CAOOACKPSA-N
MW316.16 g/mol
LogP3.39
Rot. Bonds2

About 2-[(E)-benzimidazol-1-yliminomethyl]-4-bromophenol

2-[(E)-benzimidazol-1-yliminomethyl]-4-bromophenol (PubChem CID 135513625) has the molecular formula C14H10BrN3O and a molecular weight of 316.16 g/mol. Its IUPAC name is 2-[(E)-benzimidazol-1-yliminomethyl]-4-bromophenol.

Molecular Properties

Compound Name2-[(E)-benzimidazol-1-yliminomethyl]-4-bromophenol
PubChem CID135513625
Molecular FormulaC14H10BrN3O
Molecular Weight316.16 g/mol
Exact Mass315.00
IUPAC Name2-[(E)-benzimidazol-1-yliminomethyl]-4-bromophenol
SMILESOc1ccc(Br)cc1/C=N/n1cnc2ccccc21
InChIInChI=1S/C14H10BrN3O/c15-11-5-6-14(19)10(7-11)8-17-18-9-16-12-3-1-2-4-13(12)18/h1-9,19H/b17-8+
InChIKeyVUPLVNXXLZLDAX-CAOOACKPSA-N
XLogP3.39
TPSA50.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.16
LogP ≤ 53.39
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-benzimidazol-1-yliminomethyl]-4-bromophenol?
The IUPAC name of 2-[(E)-benzimidazol-1-yliminomethyl]-4-bromophenol (CID 135513625) is 2-[(E)-benzimidazol-1-yliminomethyl]-4-bromophenol.
What is the SMILES notation for 2-[(E)-benzimidazol-1-yliminomethyl]-4-bromophenol?
The canonical SMILES for 2-[(E)-benzimidazol-1-yliminomethyl]-4-bromophenol is Oc1ccc(Br)cc1/C=N/n1cnc2ccccc21.
What is the InChIKey of 2-[(E)-benzimidazol-1-yliminomethyl]-4-bromophenol?
The InChIKey is VUPLVNXXLZLDAX-CAOOACKPSA-N. The full InChI is InChI=1S/C14H10BrN3O/c15-11-5-6-14(19)10(7-11)8-17-18-9-16-12-3-1-2-4-13(12)18/h1-9,19H/b17-8+.
What are the key properties of 2-[(E)-benzimidazol-1-yliminomethyl]-4-bromophenol?
2-[(E)-benzimidazol-1-yliminomethyl]-4-bromophenol has a molecular weight of 316.16 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-benzimidazol-1-yliminomethyl]-4-bromophenol is sourced from PubChem (CID 135513625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).