4-bromo-2-(pyridin-4-ylmethyliminomethyl)phenol

C13H11BrN2O — CID 2731277

IUPAC4-bromo-2-(pyridin-4-ylmethyliminomethyl)phenol
SMILESOc1ccc(Br)cc1/C=N/Cc1ccncc1
InChIInChI=1S/C13H11BrN2O/c14-12-1-2-13(17)11(7-12)9-16-8-10-3-5-15-6-4-10/h1-7,9,17H,8H2/b16-9+
InChIKeyBZCJALRWDHLHHV-CXUHLZMHSA-N
MW291.15 g/mol
LogP3.17
Rot. Bonds3

About 4-bromo-2-(pyridin-4-ylmethyliminomethyl)phenol

4-bromo-2-(pyridin-4-ylmethyliminomethyl)phenol (PubChem CID 2731277) has the molecular formula C13H11BrN2O and a molecular weight of 291.15 g/mol. Its IUPAC name is 4-bromo-2-(pyridin-4-ylmethyliminomethyl)phenol.

Molecular Properties

Compound Name4-bromo-2-(pyridin-4-ylmethyliminomethyl)phenol
PubChem CID2731277
Molecular FormulaC13H11BrN2O
Molecular Weight291.15 g/mol
Exact Mass290.01
IUPAC Name4-bromo-2-(pyridin-4-ylmethyliminomethyl)phenol
SMILESOc1ccc(Br)cc1/C=N/Cc1ccncc1
InChIInChI=1S/C13H11BrN2O/c14-12-1-2-13(17)11(7-12)9-16-8-10-3-5-15-6-4-10/h1-7,9,17H,8H2/b16-9+
InChIKeyBZCJALRWDHLHHV-CXUHLZMHSA-N
XLogP3.17
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.15
LogP ≤ 53.17
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 4-bromo-2-(pyridin-4-ylmethyliminomethyl)phenol?
The IUPAC name of 4-bromo-2-(pyridin-4-ylmethyliminomethyl)phenol (CID 2731277) is 4-bromo-2-(pyridin-4-ylmethyliminomethyl)phenol.
What is the SMILES notation for 4-bromo-2-(pyridin-4-ylmethyliminomethyl)phenol?
The canonical SMILES for 4-bromo-2-(pyridin-4-ylmethyliminomethyl)phenol is Oc1ccc(Br)cc1/C=N/Cc1ccncc1.
What is the InChIKey of 4-bromo-2-(pyridin-4-ylmethyliminomethyl)phenol?
The InChIKey is BZCJALRWDHLHHV-CXUHLZMHSA-N. The full InChI is InChI=1S/C13H11BrN2O/c14-12-1-2-13(17)11(7-12)9-16-8-10-3-5-15-6-4-10/h1-7,9,17H,8H2/b16-9+.
What are the key properties of 4-bromo-2-(pyridin-4-ylmethyliminomethyl)phenol?
4-bromo-2-(pyridin-4-ylmethyliminomethyl)phenol has a molecular weight of 291.15 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(pyridin-4-ylmethyliminomethyl)phenol is sourced from PubChem (CID 2731277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).