4-chloro-2-(pyridin-3-ylmethyliminomethyl)phenol

C13H11ClN2O — CID 135659259

IUPAC4-chloro-2-(pyridin-3-ylmethyliminomethyl)phenol
SMILESOc1ccc(Cl)cc1/C=N/Cc1cccnc1
InChIInChI=1S/C13H11ClN2O/c14-12-3-4-13(17)11(6-12)9-16-8-10-2-1-5-15-7-10/h1-7,9,17H,8H2/b16-9+
InChIKeyNXMALVYWPUIDSM-CXUHLZMHSA-N
MW246.70 g/mol
LogP3.06
Rot. Bonds3

About 4-chloro-2-(pyridin-3-ylmethyliminomethyl)phenol

4-chloro-2-(pyridin-3-ylmethyliminomethyl)phenol (PubChem CID 135659259) has the molecular formula C13H11ClN2O and a molecular weight of 246.70 g/mol. Its IUPAC name is 4-chloro-2-(pyridin-3-ylmethyliminomethyl)phenol.

Molecular Properties

Compound Name4-chloro-2-(pyridin-3-ylmethyliminomethyl)phenol
PubChem CID135659259
Molecular FormulaC13H11ClN2O
Molecular Weight246.70 g/mol
Exact Mass246.06
IUPAC Name4-chloro-2-(pyridin-3-ylmethyliminomethyl)phenol
SMILESOc1ccc(Cl)cc1/C=N/Cc1cccnc1
InChIInChI=1S/C13H11ClN2O/c14-12-3-4-13(17)11(6-12)9-16-8-10-2-1-5-15-7-10/h1-7,9,17H,8H2/b16-9+
InChIKeyNXMALVYWPUIDSM-CXUHLZMHSA-N
XLogP3.06
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.70
LogP ≤ 53.06
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-chloro-2-(pyridin-3-ylmethyliminomethyl)phenol?
The IUPAC name of 4-chloro-2-(pyridin-3-ylmethyliminomethyl)phenol (CID 135659259) is 4-chloro-2-(pyridin-3-ylmethyliminomethyl)phenol.
What is the SMILES notation for 4-chloro-2-(pyridin-3-ylmethyliminomethyl)phenol?
The canonical SMILES for 4-chloro-2-(pyridin-3-ylmethyliminomethyl)phenol is Oc1ccc(Cl)cc1/C=N/Cc1cccnc1.
What is the InChIKey of 4-chloro-2-(pyridin-3-ylmethyliminomethyl)phenol?
The InChIKey is NXMALVYWPUIDSM-CXUHLZMHSA-N. The full InChI is InChI=1S/C13H11ClN2O/c14-12-3-4-13(17)11(6-12)9-16-8-10-2-1-5-15-7-10/h1-7,9,17H,8H2/b16-9+.
What are the key properties of 4-chloro-2-(pyridin-3-ylmethyliminomethyl)phenol?
4-chloro-2-(pyridin-3-ylmethyliminomethyl)phenol has a molecular weight of 246.70 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(pyridin-3-ylmethyliminomethyl)phenol is sourced from PubChem (CID 135659259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).