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

C16H12N2O4 — CID 135875594

IUPAC4-[(3,4-dihydroxyphenyl)iminomethyl]-3-hydroxy-2H-isoquinolin-1-one
SMILESO=c1[nH]c(O)c(/C=N/c2ccc(O)c(O)c2)c2ccccc12
InChIInChI=1S/C16H12N2O4/c19-13-6-5-9(7-14(13)20)17-8-12-10-3-1-2-4-11(10)15(21)18-16(12)22/h1-8,19-20H,(H2,18,21,22)/b17-8+
InChIKeyRVAZTUOVDBBJPG-CAOOACKPSA-N
MW296.28 g/mol
LogP2.40
Rot. Bonds2

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

4-[(3,4-dihydroxyphenyl)iminomethyl]-3-hydroxy-2H-isoquinolin-1-one (PubChem CID 135875594) has the molecular formula C16H12N2O4 and a molecular weight of 296.28 g/mol. Its IUPAC name is 4-[(3,4-dihydroxyphenyl)iminomethyl]-3-hydroxy-2H-isoquinolin-1-one.

Molecular Properties

Compound Name4-[(3,4-dihydroxyphenyl)iminomethyl]-3-hydroxy-2H-isoquinolin-1-one
PubChem CID135875594
Molecular FormulaC16H12N2O4
Molecular Weight296.28 g/mol
Exact Mass296.08
IUPAC Name4-[(3,4-dihydroxyphenyl)iminomethyl]-3-hydroxy-2H-isoquinolin-1-one
SMILESO=c1[nH]c(O)c(/C=N/c2ccc(O)c(O)c2)c2ccccc12
InChIInChI=1S/C16H12N2O4/c19-13-6-5-9(7-14(13)20)17-8-12-10-3-1-2-4-11(10)15(21)18-16(12)22/h1-8,19-20H,(H2,18,21,22)/b17-8+
InChIKeyRVAZTUOVDBBJPG-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': '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-[(3,4-dihydroxyphenyl)iminomethyl]-3-hydroxy-2H-isoquinolin-1-one?
The IUPAC name of 4-[(3,4-dihydroxyphenyl)iminomethyl]-3-hydroxy-2H-isoquinolin-1-one (CID 135875594) is 4-[(3,4-dihydroxyphenyl)iminomethyl]-3-hydroxy-2H-isoquinolin-1-one.
What is the SMILES notation for 4-[(3,4-dihydroxyphenyl)iminomethyl]-3-hydroxy-2H-isoquinolin-1-one?
The canonical SMILES for 4-[(3,4-dihydroxyphenyl)iminomethyl]-3-hydroxy-2H-isoquinolin-1-one is O=c1[nH]c(O)c(/C=N/c2ccc(O)c(O)c2)c2ccccc12.
What is the InChIKey of 4-[(3,4-dihydroxyphenyl)iminomethyl]-3-hydroxy-2H-isoquinolin-1-one?
The InChIKey is RVAZTUOVDBBJPG-CAOOACKPSA-N. The full InChI is InChI=1S/C16H12N2O4/c19-13-6-5-9(7-14(13)20)17-8-12-10-3-1-2-4-11(10)15(21)18-16(12)22/h1-8,19-20H,(H2,18,21,22)/b17-8+.
What are the key properties of 4-[(3,4-dihydroxyphenyl)iminomethyl]-3-hydroxy-2H-isoquinolin-1-one?
4-[(3,4-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-[(3,4-dihydroxyphenyl)iminomethyl]-3-hydroxy-2H-isoquinolin-1-one is sourced from PubChem (CID 135875594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).