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

C14H13NO2 — CID 681132

IUPAC4-[(4-methylphenyl)iminomethyl]benzene-1,2-diol
SMILESCc1ccc(/N=C/c2ccc(O)c(O)c2)cc1
InChIInChI=1S/C14H13NO2/c1-10-2-5-12(6-3-10)15-9-11-4-7-13(16)14(17)8-11/h2-9,16-17H,1H3/b15-9+
InChIKeyYKQTYSAWAINHDQ-OQLLNIDSSA-N
MW227.26 g/mol
LogP3.16
Rot. Bonds2

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

4-[(4-methylphenyl)iminomethyl]benzene-1,2-diol (PubChem CID 681132) has the molecular formula C14H13NO2 and a molecular weight of 227.26 g/mol. Its IUPAC name is 4-[(4-methylphenyl)iminomethyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[(4-methylphenyl)iminomethyl]benzene-1,2-diol
PubChem CID681132
Molecular FormulaC14H13NO2
Molecular Weight227.26 g/mol
Exact Mass227.09
IUPAC Name4-[(4-methylphenyl)iminomethyl]benzene-1,2-diol
SMILESCc1ccc(/N=C/c2ccc(O)c(O)c2)cc1
InChIInChI=1S/C14H13NO2/c1-10-2-5-12(6-3-10)15-9-11-4-7-13(16)14(17)8-11/h2-9,16-17H,1H3/b15-9+
InChIKeyYKQTYSAWAINHDQ-OQLLNIDSSA-N
XLogP3.16
TPSA52.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 53.16
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-methylphenyl)iminomethyl]benzene-1,2-diol?
The IUPAC name of 4-[(4-methylphenyl)iminomethyl]benzene-1,2-diol (CID 681132) is 4-[(4-methylphenyl)iminomethyl]benzene-1,2-diol.
What is the SMILES notation for 4-[(4-methylphenyl)iminomethyl]benzene-1,2-diol?
The canonical SMILES for 4-[(4-methylphenyl)iminomethyl]benzene-1,2-diol is Cc1ccc(/N=C/c2ccc(O)c(O)c2)cc1.
What is the InChIKey of 4-[(4-methylphenyl)iminomethyl]benzene-1,2-diol?
The InChIKey is YKQTYSAWAINHDQ-OQLLNIDSSA-N. The full InChI is InChI=1S/C14H13NO2/c1-10-2-5-12(6-3-10)15-9-11-4-7-13(16)14(17)8-11/h2-9,16-17H,1H3/b15-9+.
What are the key properties of 4-[(4-methylphenyl)iminomethyl]benzene-1,2-diol?
4-[(4-methylphenyl)iminomethyl]benzene-1,2-diol has a molecular weight of 227.26 g/mol, XLogP of 3.16, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylphenyl)iminomethyl]benzene-1,2-diol is sourced from PubChem (CID 681132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).