2-[2-(1H-imidazol-5-yl)ethyliminomethyl]phenolate

C12H12N3O- — CID 102155377

IUPAC2-[2-(1H-imidazol-5-yl)ethyliminomethyl]phenolate
SMILES[O-]c1ccccc1/C=N/CCc1cnc[nH]1
InChIInChI=1S/C12H13N3O/c16-12-4-2-1-3-10(12)7-13-6-5-11-8-14-9-15-11/h1-4,7-9,16H,5-6H2,(H,14,15)/p-1/b13-7+
InChIKeyPQYKKHCXZJQVLL-NTUHNPAUSA-M
MW214.25 g/mol
LogP1.14
Rot. Bonds4

About 2-[2-(1H-imidazol-5-yl)ethyliminomethyl]phenolate

2-[2-(1H-imidazol-5-yl)ethyliminomethyl]phenolate (PubChem CID 102155377) has the molecular formula C12H12N3O- and a molecular weight of 214.25 g/mol. Its IUPAC name is 2-[2-(1H-imidazol-5-yl)ethyliminomethyl]phenolate.

Molecular Properties

Compound Name2-[2-(1H-imidazol-5-yl)ethyliminomethyl]phenolate
PubChem CID102155377
Molecular FormulaC12H12N3O-
Molecular Weight214.25 g/mol
Exact Mass214.10
IUPAC Name2-[2-(1H-imidazol-5-yl)ethyliminomethyl]phenolate
SMILES[O-]c1ccccc1/C=N/CCc1cnc[nH]1
InChIInChI=1S/C12H13N3O/c16-12-4-2-1-3-10(12)7-13-6-5-11-8-14-9-15-11/h1-4,7-9,16H,5-6H2,(H,14,15)/p-1/b13-7+
InChIKeyPQYKKHCXZJQVLL-NTUHNPAUSA-M
XLogP1.14
TPSA64.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.25
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1H-imidazol-5-yl)ethyliminomethyl]phenolate?
The IUPAC name of 2-[2-(1H-imidazol-5-yl)ethyliminomethyl]phenolate (CID 102155377) is 2-[2-(1H-imidazol-5-yl)ethyliminomethyl]phenolate.
What is the SMILES notation for 2-[2-(1H-imidazol-5-yl)ethyliminomethyl]phenolate?
The canonical SMILES for 2-[2-(1H-imidazol-5-yl)ethyliminomethyl]phenolate is [O-]c1ccccc1/C=N/CCc1cnc[nH]1.
What is the InChIKey of 2-[2-(1H-imidazol-5-yl)ethyliminomethyl]phenolate?
The InChIKey is PQYKKHCXZJQVLL-NTUHNPAUSA-M. The full InChI is InChI=1S/C12H13N3O/c16-12-4-2-1-3-10(12)7-13-6-5-11-8-14-9-15-11/h1-4,7-9,16H,5-6H2,(H,14,15)/p-1/b13-7+.
What are the key properties of 2-[2-(1H-imidazol-5-yl)ethyliminomethyl]phenolate?
2-[2-(1H-imidazol-5-yl)ethyliminomethyl]phenolate has a molecular weight of 214.25 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-(1H-imidazol-5-yl)ethyliminomethyl]phenolate is sourced from PubChem (CID 102155377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).