4-(benzyliminomethyl)-3-hydroxy-2H-isoquinolin-1-one

C17H14N2O2 — CID 136502116

IUPAC4-(benzyliminomethyl)-3-hydroxy-2H-isoquinolin-1-one
SMILESO=c1[nH]c(O)c(/C=N/Cc2ccccc2)c2ccccc12
InChIInChI=1S/C17H14N2O2/c20-16-14-9-5-4-8-13(14)15(17(21)19-16)11-18-10-12-6-2-1-3-7-12/h1-9,11H,10H2,(H2,19,20,21)/b18-11+
InChIKeyKOITVKOJAOKAFD-WOJGMQOQSA-N
MW278.31 g/mol
LogP2.85
Rot. Bonds3

About 4-(benzyliminomethyl)-3-hydroxy-2H-isoquinolin-1-one

4-(benzyliminomethyl)-3-hydroxy-2H-isoquinolin-1-one (PubChem CID 136502116) has the molecular formula C17H14N2O2 and a molecular weight of 278.31 g/mol. Its IUPAC name is 4-(benzyliminomethyl)-3-hydroxy-2H-isoquinolin-1-one.

Molecular Properties

Compound Name4-(benzyliminomethyl)-3-hydroxy-2H-isoquinolin-1-one
PubChem CID136502116
Molecular FormulaC17H14N2O2
Molecular Weight278.31 g/mol
Exact Mass278.11
IUPAC Name4-(benzyliminomethyl)-3-hydroxy-2H-isoquinolin-1-one
SMILESO=c1[nH]c(O)c(/C=N/Cc2ccccc2)c2ccccc12
InChIInChI=1S/C17H14N2O2/c20-16-14-9-5-4-8-13(14)15(17(21)19-16)11-18-10-12-6-2-1-3-7-12/h1-9,11H,10H2,(H2,19,20,21)/b18-11+
InChIKeyKOITVKOJAOKAFD-WOJGMQOQSA-N
XLogP2.85
TPSA65.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.85
H-Bond Donors ≤ 52
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-(benzyliminomethyl)-3-hydroxy-2H-isoquinolin-1-one?
The IUPAC name of 4-(benzyliminomethyl)-3-hydroxy-2H-isoquinolin-1-one (CID 136502116) is 4-(benzyliminomethyl)-3-hydroxy-2H-isoquinolin-1-one.
What is the SMILES notation for 4-(benzyliminomethyl)-3-hydroxy-2H-isoquinolin-1-one?
The canonical SMILES for 4-(benzyliminomethyl)-3-hydroxy-2H-isoquinolin-1-one is O=c1[nH]c(O)c(/C=N/Cc2ccccc2)c2ccccc12.
What is the InChIKey of 4-(benzyliminomethyl)-3-hydroxy-2H-isoquinolin-1-one?
The InChIKey is KOITVKOJAOKAFD-WOJGMQOQSA-N. The full InChI is InChI=1S/C17H14N2O2/c20-16-14-9-5-4-8-13(14)15(17(21)19-16)11-18-10-12-6-2-1-3-7-12/h1-9,11H,10H2,(H2,19,20,21)/b18-11+.
What are the key properties of 4-(benzyliminomethyl)-3-hydroxy-2H-isoquinolin-1-one?
4-(benzyliminomethyl)-3-hydroxy-2H-isoquinolin-1-one has a molecular weight of 278.31 g/mol, XLogP of 2.85, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzyliminomethyl)-3-hydroxy-2H-isoquinolin-1-one is sourced from PubChem (CID 136502116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).