1-chloro-4,7-dihydroxy-2H-isoquinolin-3-one

C9H6ClNO3 — CID 91494806

IUPAC1-chloro-4,7-dihydroxy-2H-isoquinolin-3-one
SMILESO=c1[nH]c(Cl)c2cc(O)ccc2c1O
InChIInChI=1S/C9H6ClNO3/c10-8-6-3-4(12)1-2-5(6)7(13)9(14)11-8/h1-3,12-13H,(H,11,14)
InChIKeyURXDTWPUVYSWON-UHFFFAOYSA-N
MW211.60 g/mol
LogP1.59
Rot. Bonds

About 1-chloro-4,7-dihydroxy-2H-isoquinolin-3-one

1-chloro-4,7-dihydroxy-2H-isoquinolin-3-one (PubChem CID 91494806) has the molecular formula C9H6ClNO3 and a molecular weight of 211.60 g/mol. Its IUPAC name is 1-chloro-4,7-dihydroxy-2H-isoquinolin-3-one.

Molecular Properties

Compound Name1-chloro-4,7-dihydroxy-2H-isoquinolin-3-one
PubChem CID91494806
Molecular FormulaC9H6ClNO3
Molecular Weight211.60 g/mol
Exact Mass211.00
IUPAC Name1-chloro-4,7-dihydroxy-2H-isoquinolin-3-one
SMILESO=c1[nH]c(Cl)c2cc(O)ccc2c1O
InChIInChI=1S/C9H6ClNO3/c10-8-6-3-4(12)1-2-5(6)7(13)9(14)11-8/h1-3,12-13H,(H,11,14)
InChIKeyURXDTWPUVYSWON-UHFFFAOYSA-N
XLogP1.59
TPSA73.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.60
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

Tetrahydroxy isoquinoline
CID 18401110
Trihydroxyisoquinoline
CID 67120228
1-Chloro-3,4,7-dihydroxy-isoquinoline
CID 129822058
Tetrahydroxyisoquinolone
CID 134813939
Isoquinoline-1,3,7-triol
CID 130032353

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4,7-dihydroxy-2H-isoquinolin-3-one?
The IUPAC name of 1-chloro-4,7-dihydroxy-2H-isoquinolin-3-one (CID 91494806) is 1-chloro-4,7-dihydroxy-2H-isoquinolin-3-one.
What is the SMILES notation for 1-chloro-4,7-dihydroxy-2H-isoquinolin-3-one?
The canonical SMILES for 1-chloro-4,7-dihydroxy-2H-isoquinolin-3-one is O=c1[nH]c(Cl)c2cc(O)ccc2c1O.
What is the InChIKey of 1-chloro-4,7-dihydroxy-2H-isoquinolin-3-one?
The InChIKey is URXDTWPUVYSWON-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClNO3/c10-8-6-3-4(12)1-2-5(6)7(13)9(14)11-8/h1-3,12-13H,(H,11,14).
What are the key properties of 1-chloro-4,7-dihydroxy-2H-isoquinolin-3-one?
1-chloro-4,7-dihydroxy-2H-isoquinolin-3-one has a molecular weight of 211.60 g/mol, XLogP of 1.59, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4,7-dihydroxy-2H-isoquinolin-3-one is sourced from PubChem (CID 91494806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).