2-[2-(3-methylimidazol-3-ium-1-yl)ethyliminomethyl]phenol

C13H16N3O+ — CID 136612108

IUPAC2-[2-(3-methylimidazol-3-ium-1-yl)ethyliminomethyl]phenol
SMILESC[n+]1ccn(CC/N=C/c2ccccc2O)c1
InChIInChI=1S/C13H15N3O/c1-15-8-9-16(11-15)7-6-14-10-12-4-2-3-5-13(12)17/h2-5,8-11H,6-7H2,1H3/p+1
InChIKeyLXVKGJYPHJQWEB-UHFFFAOYSA-O
MW230.29 g/mol
LogP1.14
Rot. Bonds4

About 2-[2-(3-methylimidazol-3-ium-1-yl)ethyliminomethyl]phenol

2-[2-(3-methylimidazol-3-ium-1-yl)ethyliminomethyl]phenol (PubChem CID 136612108) has the molecular formula C13H16N3O+ and a molecular weight of 230.29 g/mol. Its IUPAC name is 2-[2-(3-methylimidazol-3-ium-1-yl)ethyliminomethyl]phenol.

Molecular Properties

Compound Name2-[2-(3-methylimidazol-3-ium-1-yl)ethyliminomethyl]phenol
PubChem CID136612108
Molecular FormulaC13H16N3O+
Molecular Weight230.29 g/mol
Exact Mass230.13
IUPAC Name2-[2-(3-methylimidazol-3-ium-1-yl)ethyliminomethyl]phenol
SMILESC[n+]1ccn(CC/N=C/c2ccccc2O)c1
InChIInChI=1S/C13H15N3O/c1-15-8-9-16(11-15)7-6-14-10-12-4-2-3-5-13(12)17/h2-5,8-11H,6-7H2,1H3/p+1
InChIKeyLXVKGJYPHJQWEB-UHFFFAOYSA-O
XLogP1.14
TPSA41.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methylimidazol-3-ium-1-yl)ethyliminomethyl]phenol?
The IUPAC name of 2-[2-(3-methylimidazol-3-ium-1-yl)ethyliminomethyl]phenol (CID 136612108) is 2-[2-(3-methylimidazol-3-ium-1-yl)ethyliminomethyl]phenol.
What is the SMILES notation for 2-[2-(3-methylimidazol-3-ium-1-yl)ethyliminomethyl]phenol?
The canonical SMILES for 2-[2-(3-methylimidazol-3-ium-1-yl)ethyliminomethyl]phenol is C[n+]1ccn(CC/N=C/c2ccccc2O)c1.
What is the InChIKey of 2-[2-(3-methylimidazol-3-ium-1-yl)ethyliminomethyl]phenol?
The InChIKey is LXVKGJYPHJQWEB-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H15N3O/c1-15-8-9-16(11-15)7-6-14-10-12-4-2-3-5-13(12)17/h2-5,8-11H,6-7H2,1H3/p+1.
What are the key properties of 2-[2-(3-methylimidazol-3-ium-1-yl)ethyliminomethyl]phenol?
2-[2-(3-methylimidazol-3-ium-1-yl)ethyliminomethyl]phenol has a molecular weight of 230.29 g/mol, XLogP of 1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methylimidazol-3-ium-1-yl)ethyliminomethyl]phenol is sourced from PubChem (CID 136612108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).