4-[(2,6-dihydroxyphenyl)iminomethyl]-3-hydroxy-2H-isoquinolin-1-one

C16H12N2O4 — CID 135863161

IUPAC4-[(2,6-dihydroxyphenyl)iminomethyl]-3-hydroxy-2H-isoquinolin-1-one
SMILESO=c1[nH]c(O)c(/C=N/c2c(O)cccc2O)c2ccccc12
InChIInChI=1S/C16H12N2O4/c19-12-6-3-7-13(20)14(12)17-8-11-9-4-1-2-5-10(9)15(21)18-16(11)22/h1-8,19-20H,(H2,18,21,22)/b17-8+
InChIKeyGFVLYROMBNKTMP-CAOOACKPSA-N
MW296.28 g/mol
LogP2.40
Rot. Bonds2

About 4-[(2,6-dihydroxyphenyl)iminomethyl]-3-hydroxy-2H-isoquinolin-1-one

4-[(2,6-dihydroxyphenyl)iminomethyl]-3-hydroxy-2H-isoquinolin-1-one (PubChem CID 135863161) has the molecular formula C16H12N2O4 and a molecular weight of 296.28 g/mol. Its IUPAC name is 4-[(2,6-dihydroxyphenyl)iminomethyl]-3-hydroxy-2H-isoquinolin-1-one.

Molecular Properties

Compound Name4-[(2,6-dihydroxyphenyl)iminomethyl]-3-hydroxy-2H-isoquinolin-1-one
PubChem CID135863161
Molecular FormulaC16H12N2O4
Molecular Weight296.28 g/mol
Exact Mass296.08
IUPAC Name4-[(2,6-dihydroxyphenyl)iminomethyl]-3-hydroxy-2H-isoquinolin-1-one
SMILESO=c1[nH]c(O)c(/C=N/c2c(O)cccc2O)c2ccccc12
InChIInChI=1S/C16H12N2O4/c19-12-6-3-7-13(20)14(12)17-8-11-9-4-1-2-5-10(9)15(21)18-16(11)22/h1-8,19-20H,(H2,18,21,22)/b17-8+
InChIKeyGFVLYROMBNKTMP-CAOOACKPSA-N
XLogP2.40
TPSA105.91 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 52.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-[(2,6-dihydroxyphenyl)iminomethyl]-3-hydroxy-2H-isoquinolin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(cyclooctyliminomethyl)-3-hydroxy-2H-isoquinolin-1-one
CID 135925889
3-hydroxy-4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]iminomethyl]-2H-isoquinolin-1-one
CID 155490659
3-hydroxy-4-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)iminomethyl]-2H-isoquinolin-1-one
CID 137153760
3-hydroxy-N-[(3-hydroxy-1-oxo-2H-isoquinolin-4-yl)methylideneamino]benzamide
CID 137098407
4-[[4-(3,5-dimethylpiperazin-1-yl)phenyl]iminomethyl]-3-hydroxy-2H-isoquinolin-1-one
CID 172720500
3-hydroxy-4-(3-pyrrolidin-1-ylpropyliminomethyl)-2H-isoquinolin-1-one
CID 136529815
5-[(2,6-dimethylphenyl)iminomethyl]-6-hydroxy-1-naphthalen-1-ylpyrimidine-2,4-dione
CID 137073863
4-[(2,6-difluorophenyl)iminomethyl]-3-hydroxyisochromen-1-one
CID 4560546
3-[(4-hydroxyphenyl)iminomethyl]-1H-indol-2-ol
CID 135433426
3-[(2-chloro-4,6-dimethylphenyl)iminomethyl]-1H-indol-2-ol
CID 136995976
1-[3-[(2-hydroxy-1H-indol-3-yl)methylideneamino]phenyl]ethanone
CID 3587554
6-chloro-3-[(2,6-difluorophenyl)iminomethyl]-1H-indol-2-ol
CID 137006510

Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-dihydroxyphenyl)iminomethyl]-3-hydroxy-2H-isoquinolin-1-one?
The IUPAC name of 4-[(2,6-dihydroxyphenyl)iminomethyl]-3-hydroxy-2H-isoquinolin-1-one (CID 135863161) is 4-[(2,6-dihydroxyphenyl)iminomethyl]-3-hydroxy-2H-isoquinolin-1-one.
What is the SMILES notation for 4-[(2,6-dihydroxyphenyl)iminomethyl]-3-hydroxy-2H-isoquinolin-1-one?
The canonical SMILES for 4-[(2,6-dihydroxyphenyl)iminomethyl]-3-hydroxy-2H-isoquinolin-1-one is O=c1[nH]c(O)c(/C=N/c2c(O)cccc2O)c2ccccc12.
What is the InChIKey of 4-[(2,6-dihydroxyphenyl)iminomethyl]-3-hydroxy-2H-isoquinolin-1-one?
The InChIKey is GFVLYROMBNKTMP-CAOOACKPSA-N. The full InChI is InChI=1S/C16H12N2O4/c19-12-6-3-7-13(20)14(12)17-8-11-9-4-1-2-5-10(9)15(21)18-16(11)22/h1-8,19-20H,(H2,18,21,22)/b17-8+.
What are the key properties of 4-[(2,6-dihydroxyphenyl)iminomethyl]-3-hydroxy-2H-isoquinolin-1-one?
4-[(2,6-dihydroxyphenyl)iminomethyl]-3-hydroxy-2H-isoquinolin-1-one has a molecular weight of 296.28 g/mol, XLogP of 2.40, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-dihydroxyphenyl)iminomethyl]-3-hydroxy-2H-isoquinolin-1-one is sourced from PubChem (CID 135863161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).