methyl 6,7-dihydroxyisoquinoline-3-carboxylate

C11H9NO4 — CID 135465052

IUPACmethyl 6,7-dihydroxyisoquinoline-3-carboxylate
SMILESCOC(=O)c1cc2cc(O)c(O)cc2cn1
InChIInChI=1S/C11H9NO4/c1-16-11(15)8-2-6-3-9(13)10(14)4-7(6)5-12-8/h2-5,13-14H,1H3
InChIKeyZTWHYXMEDZTKGF-UHFFFAOYSA-N
MW219.20 g/mol
LogP1.43
Rot. Bonds1

About methyl 6,7-dihydroxyisoquinoline-3-carboxylate

methyl 6,7-dihydroxyisoquinoline-3-carboxylate (PubChem CID 135465052) has the molecular formula C11H9NO4 and a molecular weight of 219.20 g/mol. Its IUPAC name is methyl 6,7-dihydroxyisoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 6,7-dihydroxyisoquinoline-3-carboxylate
PubChem CID135465052
Molecular FormulaC11H9NO4
Molecular Weight219.20 g/mol
Exact Mass219.05
IUPAC Namemethyl 6,7-dihydroxyisoquinoline-3-carboxylate
SMILESCOC(=O)c1cc2cc(O)c(O)cc2cn1
InChIInChI=1S/C11H9NO4/c1-16-11(15)8-2-6-3-9(13)10(14)4-7(6)5-12-8/h2-5,13-14H,1H3
InChIKeyZTWHYXMEDZTKGF-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'}

Analyze methyl 6,7-dihydroxyisoquinoline-3-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 6,7-dihydroxyisoquinoline-3-carboxylate?
The IUPAC name of methyl 6,7-dihydroxyisoquinoline-3-carboxylate (CID 135465052) is methyl 6,7-dihydroxyisoquinoline-3-carboxylate.
What is the SMILES notation for methyl 6,7-dihydroxyisoquinoline-3-carboxylate?
The canonical SMILES for methyl 6,7-dihydroxyisoquinoline-3-carboxylate is COC(=O)c1cc2cc(O)c(O)cc2cn1.
What is the InChIKey of methyl 6,7-dihydroxyisoquinoline-3-carboxylate?
The InChIKey is ZTWHYXMEDZTKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO4/c1-16-11(15)8-2-6-3-9(13)10(14)4-7(6)5-12-8/h2-5,13-14H,1H3.
What are the key properties of methyl 6,7-dihydroxyisoquinoline-3-carboxylate?
methyl 6,7-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 6,7-dihydroxyisoquinoline-3-carboxylate is sourced from PubChem (CID 135465052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).