N-[2-(2-bromophenyl)-3-hydroxybenzimidazol-5-yl]methanimine oxide

C14H10BrN3O2 — CID 58673674

IUPACN-[2-(2-bromophenyl)-3-hydroxybenzimidazol-5-yl]methanimine oxide
SMILESC=[N+]([O-])c1ccc2nc(-c3ccccc3Br)n(O)c2c1
InChIInChI=1S/C14H10BrN3O2/c1-17(19)9-6-7-12-13(8-9)18(20)14(16-12)10-4-2-3-5-11(10)15/h2-8,20H,1H2
InChIKeyJPHHDTDRAUVNIN-UHFFFAOYSA-N
MW332.16 g/mol
LogP3.55
Rot. Bonds2

About N-[2-(2-bromophenyl)-3-hydroxybenzimidazol-5-yl]methanimine oxide

N-[2-(2-bromophenyl)-3-hydroxybenzimidazol-5-yl]methanimine oxide (PubChem CID 58673674) has the molecular formula C14H10BrN3O2 and a molecular weight of 332.16 g/mol. Its IUPAC name is N-[2-(2-bromophenyl)-3-hydroxybenzimidazol-5-yl]methanimine oxide.

Molecular Properties

Compound NameN-[2-(2-bromophenyl)-3-hydroxybenzimidazol-5-yl]methanimine oxide
PubChem CID58673674
Molecular FormulaC14H10BrN3O2
Molecular Weight332.16 g/mol
Exact Mass331.00
IUPAC NameN-[2-(2-bromophenyl)-3-hydroxybenzimidazol-5-yl]methanimine oxide
SMILESC=[N+]([O-])c1ccc2nc(-c3ccccc3Br)n(O)c2c1
InChIInChI=1S/C14H10BrN3O2/c1-17(19)9-6-7-12-13(8-9)18(20)14(16-12)10-4-2-3-5-11(10)15/h2-8,20H,1H2
InChIKeyJPHHDTDRAUVNIN-UHFFFAOYSA-N
XLogP3.55
TPSA64.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.16
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-bromophenyl)-3-hydroxybenzimidazol-5-yl]methanimine oxide?
The IUPAC name of N-[2-(2-bromophenyl)-3-hydroxybenzimidazol-5-yl]methanimine oxide (CID 58673674) is N-[2-(2-bromophenyl)-3-hydroxybenzimidazol-5-yl]methanimine oxide.
What is the SMILES notation for N-[2-(2-bromophenyl)-3-hydroxybenzimidazol-5-yl]methanimine oxide?
The canonical SMILES for N-[2-(2-bromophenyl)-3-hydroxybenzimidazol-5-yl]methanimine oxide is C=[N+]([O-])c1ccc2nc(-c3ccccc3Br)n(O)c2c1.
What is the InChIKey of N-[2-(2-bromophenyl)-3-hydroxybenzimidazol-5-yl]methanimine oxide?
The InChIKey is JPHHDTDRAUVNIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrN3O2/c1-17(19)9-6-7-12-13(8-9)18(20)14(16-12)10-4-2-3-5-11(10)15/h2-8,20H,1H2.
What are the key properties of N-[2-(2-bromophenyl)-3-hydroxybenzimidazol-5-yl]methanimine oxide?
N-[2-(2-bromophenyl)-3-hydroxybenzimidazol-5-yl]methanimine oxide has a molecular weight of 332.16 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-bromophenyl)-3-hydroxybenzimidazol-5-yl]methanimine oxide is sourced from PubChem (CID 58673674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).