4-[(4-chlorophenyl)iminomethyl]benzene-1,2-diol

C13H10ClNO2 — CID 955628

IUPAC4-[(4-chlorophenyl)iminomethyl]benzene-1,2-diol
SMILESOc1ccc(/C=N/c2ccc(Cl)cc2)cc1O
InChIInChI=1S/C13H10ClNO2/c14-10-2-4-11(5-3-10)15-8-9-1-6-12(16)13(17)7-9/h1-8,16-17H/b15-8+
InChIKeyLCOKEDZUTVJLKM-OVCLIPMQSA-N
MW247.68 g/mol
LogP3.50
Rot. Bonds2

About 4-[(4-chlorophenyl)iminomethyl]benzene-1,2-diol

4-[(4-chlorophenyl)iminomethyl]benzene-1,2-diol (PubChem CID 955628) has the molecular formula C13H10ClNO2 and a molecular weight of 247.68 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)iminomethyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[(4-chlorophenyl)iminomethyl]benzene-1,2-diol
PubChem CID955628
Molecular FormulaC13H10ClNO2
Molecular Weight247.68 g/mol
Exact Mass247.04
IUPAC Name4-[(4-chlorophenyl)iminomethyl]benzene-1,2-diol
SMILESOc1ccc(/C=N/c2ccc(Cl)cc2)cc1O
InChIInChI=1S/C13H10ClNO2/c14-10-2-4-11(5-3-10)15-8-9-1-6-12(16)13(17)7-9/h1-8,16-17H/b15-8+
InChIKeyLCOKEDZUTVJLKM-OVCLIPMQSA-N
XLogP3.50
TPSA52.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.68
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)iminomethyl]benzene-1,2-diol?
The IUPAC name of 4-[(4-chlorophenyl)iminomethyl]benzene-1,2-diol (CID 955628) is 4-[(4-chlorophenyl)iminomethyl]benzene-1,2-diol.
What is the SMILES notation for 4-[(4-chlorophenyl)iminomethyl]benzene-1,2-diol?
The canonical SMILES for 4-[(4-chlorophenyl)iminomethyl]benzene-1,2-diol is Oc1ccc(/C=N/c2ccc(Cl)cc2)cc1O.
What is the InChIKey of 4-[(4-chlorophenyl)iminomethyl]benzene-1,2-diol?
The InChIKey is LCOKEDZUTVJLKM-OVCLIPMQSA-N. The full InChI is InChI=1S/C13H10ClNO2/c14-10-2-4-11(5-3-10)15-8-9-1-6-12(16)13(17)7-9/h1-8,16-17H/b15-8+.
What are the key properties of 4-[(4-chlorophenyl)iminomethyl]benzene-1,2-diol?
4-[(4-chlorophenyl)iminomethyl]benzene-1,2-diol has a molecular weight of 247.68 g/mol, XLogP of 3.50, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)iminomethyl]benzene-1,2-diol is sourced from PubChem (CID 955628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).