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

C18H16N2O4 — CID 135875599

IUPAC4-[2-(3,4-dihydroxyphenyl)ethyliminomethyl]-3-hydroxy-2H-isoquinolin-1-one
SMILESO=c1[nH]c(O)c(/C=N/CCc2ccc(O)c(O)c2)c2ccccc12
InChIInChI=1S/C18H16N2O4/c21-15-6-5-11(9-16(15)22)7-8-19-10-14-12-3-1-2-4-13(12)17(23)20-18(14)24/h1-6,9-10,21-22H,7-8H2,(H2,20,23,24)/b19-10+
InChIKeyRBUISAHFEVDWQU-VXLYETTFSA-N
MW324.34 g/mol
LogP2.31
Rot. Bonds4

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

4-[2-(3,4-dihydroxyphenyl)ethyliminomethyl]-3-hydroxy-2H-isoquinolin-1-one (PubChem CID 135875599) has the molecular formula C18H16N2O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is 4-[2-(3,4-dihydroxyphenyl)ethyliminomethyl]-3-hydroxy-2H-isoquinolin-1-one.

Molecular Properties

Compound Name4-[2-(3,4-dihydroxyphenyl)ethyliminomethyl]-3-hydroxy-2H-isoquinolin-1-one
PubChem CID135875599
Molecular FormulaC18H16N2O4
Molecular Weight324.34 g/mol
Exact Mass324.11
IUPAC Name4-[2-(3,4-dihydroxyphenyl)ethyliminomethyl]-3-hydroxy-2H-isoquinolin-1-one
SMILESO=c1[nH]c(O)c(/C=N/CCc2ccc(O)c(O)c2)c2ccccc12
InChIInChI=1S/C18H16N2O4/c21-15-6-5-11(9-16(15)22)7-8-19-10-14-12-3-1-2-4-13(12)17(23)20-18(14)24/h1-6,9-10,21-22H,7-8H2,(H2,20,23,24)/b19-10+
InChIKeyRBUISAHFEVDWQU-VXLYETTFSA-N
XLogP2.31
TPSA105.91 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 52.31
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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Related Compounds

(4Z)-4-{[(3-Hydroxybenzyl)amino]methylene}isoquinoline-1,3(2H,4H)-dione
CID 135875597
(4Z)-4-{[(3-Hydroxy-4-methoxybenzyl)amino]methylene}isoquinoline-1,3(2H,4H)-dione
CID 135875598
(4Z)-6-Fluoro-4-{[(3-hydroxy-4-methoxybenzyl)amino]methylene}-isoquinoline-1,3(2H,4H)-dione
CID 135875600
(4Z)-6-Iodo-4-{[(3-hydroxy-4-methoxybenzyl)amino]methylene}isoquinoline-1,3(2H,4H)-dione
CID 135875604
4-[(3-Hydroxy-4-methoxy-benzylamino)-methylene]-6-methoxy-4H-isoquinoline-1,3-dione
CID 135875605
4-[(3-Hydroxy-4-methoxy-benzylamino)-methylene]-6-phenyl-4H-isoquinoline-1,3-dione
CID 135875609
(Z)-6-bromo-4-((3,4-dihydroxybenzylamino)methylene)isoquinoline-1,3(2H,4H)-dione
CID 135875616
4-{[(2-Hydroxy-biphenyl-4-ylmethyl)-amino]-methylene}-6-iodo-4H-isoquinoline-1,3-dione
CID 135875618
(4Z)-4-{[(4-Methyl-3-hydroxybenzyl)amino]methylene}-6-iodoisoquinoline-1,3(2H,4H)-dione
CID 135875621
(4Z)-4-{[(3-Hydroxy-4-propoxybenzyl)amino]methylene}-6-iodoisoquinoline-1,3(2H,4H)-dione
CID 135875622
4-[(3,4-Dihydroxy-phenylamino)-methylene]-4H-isoquinoline-1,3-dione
CID 135875594
4-[(3,4-Dihydroxy-benzylamino)-methylene]-4H-isoquinoline-1,3-dione
CID 135875595

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,4-dihydroxyphenyl)ethyliminomethyl]-3-hydroxy-2H-isoquinolin-1-one?
The IUPAC name of 4-[2-(3,4-dihydroxyphenyl)ethyliminomethyl]-3-hydroxy-2H-isoquinolin-1-one (CID 135875599) is 4-[2-(3,4-dihydroxyphenyl)ethyliminomethyl]-3-hydroxy-2H-isoquinolin-1-one.
What is the SMILES notation for 4-[2-(3,4-dihydroxyphenyl)ethyliminomethyl]-3-hydroxy-2H-isoquinolin-1-one?
The canonical SMILES for 4-[2-(3,4-dihydroxyphenyl)ethyliminomethyl]-3-hydroxy-2H-isoquinolin-1-one is O=c1[nH]c(O)c(/C=N/CCc2ccc(O)c(O)c2)c2ccccc12.
What is the InChIKey of 4-[2-(3,4-dihydroxyphenyl)ethyliminomethyl]-3-hydroxy-2H-isoquinolin-1-one?
The InChIKey is RBUISAHFEVDWQU-VXLYETTFSA-N. The full InChI is InChI=1S/C18H16N2O4/c21-15-6-5-11(9-16(15)22)7-8-19-10-14-12-3-1-2-4-13(12)17(23)20-18(14)24/h1-6,9-10,21-22H,7-8H2,(H2,20,23,24)/b19-10+.
What are the key properties of 4-[2-(3,4-dihydroxyphenyl)ethyliminomethyl]-3-hydroxy-2H-isoquinolin-1-one?
4-[2-(3,4-dihydroxyphenyl)ethyliminomethyl]-3-hydroxy-2H-isoquinolin-1-one has a molecular weight of 324.34 g/mol, XLogP of 2.31, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,4-dihydroxyphenyl)ethyliminomethyl]-3-hydroxy-2H-isoquinolin-1-one is sourced from PubChem (CID 135875599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).