(6,7-dihydroxyisoquinolin-1-yl)-(3,4-dihydroxyphenyl)methanone

C16H11NO5 — CID 135404272

IUPAC(6,7-dihydroxyisoquinolin-1-yl)-(3,4-dihydroxyphenyl)methanone
SMILESO=C(c1ccc(O)c(O)c1)c1nccc2cc(O)c(O)cc12
InChIInChI=1S/C16H11NO5/c18-11-2-1-9(6-12(11)19)16(22)15-10-7-14(21)13(20)5-8(10)3-4-17-15/h1-7,18-21H
InChIKeyMXJOCCQOPDSMHV-UHFFFAOYSA-N
MW297.27 g/mol
LogP2.29
Rot. Bonds2

About (6,7-dihydroxyisoquinolin-1-yl)-(3,4-dihydroxyphenyl)methanone

(6,7-dihydroxyisoquinolin-1-yl)-(3,4-dihydroxyphenyl)methanone (PubChem CID 135404272) has the molecular formula C16H11NO5 and a molecular weight of 297.27 g/mol. Its IUPAC name is (6,7-dihydroxyisoquinolin-1-yl)-(3,4-dihydroxyphenyl)methanone.

Molecular Properties

Compound Name(6,7-dihydroxyisoquinolin-1-yl)-(3,4-dihydroxyphenyl)methanone
PubChem CID135404272
Molecular FormulaC16H11NO5
Molecular Weight297.27 g/mol
Exact Mass297.06
IUPAC Name(6,7-dihydroxyisoquinolin-1-yl)-(3,4-dihydroxyphenyl)methanone
SMILESO=C(c1ccc(O)c(O)c1)c1nccc2cc(O)c(O)cc12
InChIInChI=1S/C16H11NO5/c18-11-2-1-9(6-12(11)19)16(22)15-10-7-14(21)13(20)5-8(10)3-4-17-15/h1-7,18-21H
InChIKeyMXJOCCQOPDSMHV-UHFFFAOYSA-N
XLogP2.29
TPSA110.88 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 52.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (6,7-dihydroxyisoquinolin-1-yl)-(3,4-dihydroxyphenyl)methanone 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 (6,7-dihydroxyisoquinolin-1-yl)-(3,4-dihydroxyphenyl)methanone?
The IUPAC name of (6,7-dihydroxyisoquinolin-1-yl)-(3,4-dihydroxyphenyl)methanone (CID 135404272) is (6,7-dihydroxyisoquinolin-1-yl)-(3,4-dihydroxyphenyl)methanone.
What is the SMILES notation for (6,7-dihydroxyisoquinolin-1-yl)-(3,4-dihydroxyphenyl)methanone?
The canonical SMILES for (6,7-dihydroxyisoquinolin-1-yl)-(3,4-dihydroxyphenyl)methanone is O=C(c1ccc(O)c(O)c1)c1nccc2cc(O)c(O)cc12.
What is the InChIKey of (6,7-dihydroxyisoquinolin-1-yl)-(3,4-dihydroxyphenyl)methanone?
The InChIKey is MXJOCCQOPDSMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO5/c18-11-2-1-9(6-12(11)19)16(22)15-10-7-14(21)13(20)5-8(10)3-4-17-15/h1-7,18-21H.
What are the key properties of (6,7-dihydroxyisoquinolin-1-yl)-(3,4-dihydroxyphenyl)methanone?
(6,7-dihydroxyisoquinolin-1-yl)-(3,4-dihydroxyphenyl)methanone has a molecular weight of 297.27 g/mol, XLogP of 2.29, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-dihydroxyisoquinolin-1-yl)-(3,4-dihydroxyphenyl)methanone is sourced from PubChem (CID 135404272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).