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

C16H16N4O2 — CID 58673996

IUPACN-[2-[3-(dimethylamino)phenyl]-3-hydroxybenzimidazol-5-yl]methanimine oxide
SMILESC=[N+]([O-])c1ccc2nc(-c3cccc(N(C)C)c3)n(O)c2c1
InChIInChI=1S/C16H16N4O2/c1-18(2)12-6-4-5-11(9-12)16-17-14-8-7-13(19(3)21)10-15(14)20(16)22/h4-10,22H,3H2,1-2H3
InChIKeyGVWIHYYHVNKDQA-UHFFFAOYSA-N
MW296.33 g/mol
LogP2.85
Rot. Bonds3

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

N-[2-[3-(dimethylamino)phenyl]-3-hydroxybenzimidazol-5-yl]methanimine oxide (PubChem CID 58673996) has the molecular formula C16H16N4O2 and a molecular weight of 296.33 g/mol. Its IUPAC name is N-[2-[3-(dimethylamino)phenyl]-3-hydroxybenzimidazol-5-yl]methanimine oxide.

Molecular Properties

Compound NameN-[2-[3-(dimethylamino)phenyl]-3-hydroxybenzimidazol-5-yl]methanimine oxide
PubChem CID58673996
Molecular FormulaC16H16N4O2
Molecular Weight296.33 g/mol
Exact Mass296.13
IUPAC NameN-[2-[3-(dimethylamino)phenyl]-3-hydroxybenzimidazol-5-yl]methanimine oxide
SMILESC=[N+]([O-])c1ccc2nc(-c3cccc(N(C)C)c3)n(O)c2c1
InChIInChI=1S/C16H16N4O2/c1-18(2)12-6-4-5-11(9-12)16-17-14-8-7-13(19(3)21)10-15(14)20(16)22/h4-10,22H,3H2,1-2H3
InChIKeyGVWIHYYHVNKDQA-UHFFFAOYSA-N
XLogP2.85
TPSA67.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[3-(dimethylamino)phenyl]-3-hydroxybenzimidazol-5-yl]methanimine oxide?
The IUPAC name of N-[2-[3-(dimethylamino)phenyl]-3-hydroxybenzimidazol-5-yl]methanimine oxide (CID 58673996) is N-[2-[3-(dimethylamino)phenyl]-3-hydroxybenzimidazol-5-yl]methanimine oxide.
What is the SMILES notation for N-[2-[3-(dimethylamino)phenyl]-3-hydroxybenzimidazol-5-yl]methanimine oxide?
The canonical SMILES for N-[2-[3-(dimethylamino)phenyl]-3-hydroxybenzimidazol-5-yl]methanimine oxide is C=[N+]([O-])c1ccc2nc(-c3cccc(N(C)C)c3)n(O)c2c1.
What is the InChIKey of N-[2-[3-(dimethylamino)phenyl]-3-hydroxybenzimidazol-5-yl]methanimine oxide?
The InChIKey is GVWIHYYHVNKDQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2/c1-18(2)12-6-4-5-11(9-12)16-17-14-8-7-13(19(3)21)10-15(14)20(16)22/h4-10,22H,3H2,1-2H3.
What are the key properties of N-[2-[3-(dimethylamino)phenyl]-3-hydroxybenzimidazol-5-yl]methanimine oxide?
N-[2-[3-(dimethylamino)phenyl]-3-hydroxybenzimidazol-5-yl]methanimine oxide has a molecular weight of 296.33 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(dimethylamino)phenyl]-3-hydroxybenzimidazol-5-yl]methanimine oxide is sourced from PubChem (CID 58673996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).