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

C17H14N2O4 — CID 135875595

IUPAC4-[(3,4-dihydroxyphenyl)methyliminomethyl]-3-hydroxy-2H-isoquinolin-1-one
SMILESO=c1[nH]c(O)c(/C=N/Cc2ccc(O)c(O)c2)c2ccccc12
InChIInChI=1S/C17H14N2O4/c20-14-6-5-10(7-15(14)21)8-18-9-13-11-3-1-2-4-12(11)16(22)19-17(13)23/h1-7,9,20-21H,8H2,(H2,19,22,23)/b18-9+
InChIKeySCDIXZFAKXJIIG-GIJQJNRQSA-N
MW310.31 g/mol
LogP2.26
Rot. Bonds3

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

4-[(3,4-dihydroxyphenyl)methyliminomethyl]-3-hydroxy-2H-isoquinolin-1-one (PubChem CID 135875595) has the molecular formula C17H14N2O4 and a molecular weight of 310.31 g/mol. Its IUPAC name is 4-[(3,4-dihydroxyphenyl)methyliminomethyl]-3-hydroxy-2H-isoquinolin-1-one.

Molecular Properties

Compound Name4-[(3,4-dihydroxyphenyl)methyliminomethyl]-3-hydroxy-2H-isoquinolin-1-one
PubChem CID135875595
Molecular FormulaC17H14N2O4
Molecular Weight310.31 g/mol
Exact Mass310.10
IUPAC Name4-[(3,4-dihydroxyphenyl)methyliminomethyl]-3-hydroxy-2H-isoquinolin-1-one
SMILESO=c1[nH]c(O)c(/C=N/Cc2ccc(O)c(O)c2)c2ccccc12
InChIInChI=1S/C17H14N2O4/c20-14-6-5-10(7-15(14)21)8-18-9-13-11-3-1-2-4-12(11)16(22)19-17(13)23/h1-7,9,20-21H,8H2,(H2,19,22,23)/b18-9+
InChIKeySCDIXZFAKXJIIG-GIJQJNRQSA-N
XLogP2.26
TPSA105.91 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 52.26
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)methyliminomethyl]-3-hydroxy-2H-isoquinolin-1-one?
The IUPAC name of 4-[(3,4-dihydroxyphenyl)methyliminomethyl]-3-hydroxy-2H-isoquinolin-1-one (CID 135875595) is 4-[(3,4-dihydroxyphenyl)methyliminomethyl]-3-hydroxy-2H-isoquinolin-1-one.
What is the SMILES notation for 4-[(3,4-dihydroxyphenyl)methyliminomethyl]-3-hydroxy-2H-isoquinolin-1-one?
The canonical SMILES for 4-[(3,4-dihydroxyphenyl)methyliminomethyl]-3-hydroxy-2H-isoquinolin-1-one is O=c1[nH]c(O)c(/C=N/Cc2ccc(O)c(O)c2)c2ccccc12.
What is the InChIKey of 4-[(3,4-dihydroxyphenyl)methyliminomethyl]-3-hydroxy-2H-isoquinolin-1-one?
The InChIKey is SCDIXZFAKXJIIG-GIJQJNRQSA-N. The full InChI is InChI=1S/C17H14N2O4/c20-14-6-5-10(7-15(14)21)8-18-9-13-11-3-1-2-4-12(11)16(22)19-17(13)23/h1-7,9,20-21H,8H2,(H2,19,22,23)/b18-9+.
What are the key properties of 4-[(3,4-dihydroxyphenyl)methyliminomethyl]-3-hydroxy-2H-isoquinolin-1-one?
4-[(3,4-dihydroxyphenyl)methyliminomethyl]-3-hydroxy-2H-isoquinolin-1-one has a molecular weight of 310.31 g/mol, XLogP of 2.26, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dihydroxyphenyl)methyliminomethyl]-3-hydroxy-2H-isoquinolin-1-one is sourced from PubChem (CID 135875595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).