4-chloro-2-[(E)-isoquinolin-3-yliminomethyl]-6-methylphenol

C17H13ClN2O — CID 136622463

IUPAC4-chloro-2-[(E)-isoquinolin-3-yliminomethyl]-6-methylphenol
SMILESCc1cc(Cl)cc(/C=N/c2cc3ccccc3cn2)c1O
InChIInChI=1S/C17H13ClN2O/c1-11-6-15(18)7-14(17(11)21)10-20-16-8-12-4-2-3-5-13(12)9-19-16/h2-10,21H,1H3/b20-10+
InChIKeyVGIHSPLQIVCJPI-KEBDBYFISA-N
MW296.76 g/mol
LogP4.65
Rot. Bonds2

About 4-chloro-2-[(E)-isoquinolin-3-yliminomethyl]-6-methylphenol

4-chloro-2-[(E)-isoquinolin-3-yliminomethyl]-6-methylphenol (PubChem CID 136622463) has the molecular formula C17H13ClN2O and a molecular weight of 296.76 g/mol. Its IUPAC name is 4-chloro-2-[(E)-isoquinolin-3-yliminomethyl]-6-methylphenol.

Molecular Properties

Compound Name4-chloro-2-[(E)-isoquinolin-3-yliminomethyl]-6-methylphenol
PubChem CID136622463
Molecular FormulaC17H13ClN2O
Molecular Weight296.76 g/mol
Exact Mass296.07
IUPAC Name4-chloro-2-[(E)-isoquinolin-3-yliminomethyl]-6-methylphenol
SMILESCc1cc(Cl)cc(/C=N/c2cc3ccccc3cn2)c1O
InChIInChI=1S/C17H13ClN2O/c1-11-6-15(18)7-14(17(11)21)10-20-16-8-12-4-2-3-5-13(12)9-19-16/h2-10,21H,1H3/b20-10+
InChIKeyVGIHSPLQIVCJPI-KEBDBYFISA-N
XLogP4.65
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.76
LogP ≤ 54.65
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-[(E)-isoquinolin-3-yliminomethyl]-6-methylphenol?
The IUPAC name of 4-chloro-2-[(E)-isoquinolin-3-yliminomethyl]-6-methylphenol (CID 136622463) is 4-chloro-2-[(E)-isoquinolin-3-yliminomethyl]-6-methylphenol.
What is the SMILES notation for 4-chloro-2-[(E)-isoquinolin-3-yliminomethyl]-6-methylphenol?
The canonical SMILES for 4-chloro-2-[(E)-isoquinolin-3-yliminomethyl]-6-methylphenol is Cc1cc(Cl)cc(/C=N/c2cc3ccccc3cn2)c1O.
What is the InChIKey of 4-chloro-2-[(E)-isoquinolin-3-yliminomethyl]-6-methylphenol?
The InChIKey is VGIHSPLQIVCJPI-KEBDBYFISA-N. The full InChI is InChI=1S/C17H13ClN2O/c1-11-6-15(18)7-14(17(11)21)10-20-16-8-12-4-2-3-5-13(12)9-19-16/h2-10,21H,1H3/b20-10+.
What are the key properties of 4-chloro-2-[(E)-isoquinolin-3-yliminomethyl]-6-methylphenol?
4-chloro-2-[(E)-isoquinolin-3-yliminomethyl]-6-methylphenol has a molecular weight of 296.76 g/mol, XLogP of 4.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(E)-isoquinolin-3-yliminomethyl]-6-methylphenol is sourced from PubChem (CID 136622463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).