methyl 7,8-dihydroxyisoquinoline-3-carboxylate

C11H9NO4 — CID 135409035

IUPACmethyl 7,8-dihydroxyisoquinoline-3-carboxylate
SMILESCOC(=O)c1cc2ccc(O)c(O)c2cn1
InChIInChI=1S/C11H9NO4/c1-16-11(15)8-4-6-2-3-9(13)10(14)7(6)5-12-8/h2-5,13-14H,1H3
InChIKeyFYZSTQBJIYNWIC-UHFFFAOYSA-N
MW219.20 g/mol
LogP1.43
Rot. Bonds1

About methyl 7,8-dihydroxyisoquinoline-3-carboxylate

methyl 7,8-dihydroxyisoquinoline-3-carboxylate (PubChem CID 135409035) has the molecular formula C11H9NO4 and a molecular weight of 219.20 g/mol. Its IUPAC name is methyl 7,8-dihydroxyisoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 7,8-dihydroxyisoquinoline-3-carboxylate
PubChem CID135409035
Molecular FormulaC11H9NO4
Molecular Weight219.20 g/mol
Exact Mass219.05
IUPAC Namemethyl 7,8-dihydroxyisoquinoline-3-carboxylate
SMILESCOC(=O)c1cc2ccc(O)c(O)c2cn1
InChIInChI=1S/C11H9NO4/c1-16-11(15)8-4-6-2-3-9(13)10(14)7(6)5-12-8/h2-5,13-14H,1H3
InChIKeyFYZSTQBJIYNWIC-UHFFFAOYSA-N
XLogP1.43
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.20
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

N-Benzyl-7,8-dihydroxy-3-isoquinolinecarboxamide
CID 135408978
7,8-Dihydroxyisoquinoline-3-carboxamide
CID 135468746
7-hydroxy-1-(3-hydroxy-4-methoxy-benzoyl)-6-methoxy-isoquinoline-3-carboxylic Acid
CID 11089952
(6,7-Dihydroxy-isoquinolin-1-yl)-(3,4-dihydroxy-phenyl)-methanone
CID 135404272
1-(3,4-Dihydroxy-benzyl)-6,7-dihydroxy-isoquinoline-3-carboxylic acid
CID 135490873
Methyl 6,7-dimethoxyisoquinoline-3-carboxylate
CID 11096910
7,8-Dihydroxy-N-phenethylisoquinoline-3-carboxamide
CID 135478626
7,8-dihydroxy-N-phenyl-isoquinoline-3-carboxamide
CID 135417010
Methyl 8-hydroxy-9-methoxy-1,2-bis(4-methoxyphenyl)pyrrolo[2,1-a]isoquinoline-3-carboxylate
CID 11511398
Methyl 8-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-(4-hydroxyphenyl)-9-methoxypyrrolo[2,1-a]isoquinoline-3-carboxylate
CID 11612787
Methyl 8-hydroxy-1,2-bis(3-hydroxyphenyl)-9-methoxypyrrolo[2,1-a]isoquinoline-3-carboxylate
CID 11641066
Methyl 8-hydroxy-1,2-bis(4-hydroxyphenyl)-9-methoxypyrrolo[2,1-a]isoquinoline-3-carboxylate
CID 11712187

Frequently Asked Questions

What is the IUPAC name of methyl 7,8-dihydroxyisoquinoline-3-carboxylate?
The IUPAC name of methyl 7,8-dihydroxyisoquinoline-3-carboxylate (CID 135409035) is methyl 7,8-dihydroxyisoquinoline-3-carboxylate.
What is the SMILES notation for methyl 7,8-dihydroxyisoquinoline-3-carboxylate?
The canonical SMILES for methyl 7,8-dihydroxyisoquinoline-3-carboxylate is COC(=O)c1cc2ccc(O)c(O)c2cn1.
What is the InChIKey of methyl 7,8-dihydroxyisoquinoline-3-carboxylate?
The InChIKey is FYZSTQBJIYNWIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO4/c1-16-11(15)8-4-6-2-3-9(13)10(14)7(6)5-12-8/h2-5,13-14H,1H3.
What are the key properties of methyl 7,8-dihydroxyisoquinoline-3-carboxylate?
methyl 7,8-dihydroxyisoquinoline-3-carboxylate has a molecular weight of 219.20 g/mol, XLogP of 1.43, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7,8-dihydroxyisoquinoline-3-carboxylate is sourced from PubChem (CID 135409035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).