3-chloro-5-hydroxy-7-oxo-8H-isoquinoline-6-carbonitrile

C10H5ClN2O2 — CID 157327321

IUPAC3-chloro-5-hydroxy-7-oxo-8H-isoquinoline-6-carbonitrile
SMILESN#CC1=C(O)c2cc(Cl)ncc2CC1=O
InChIInChI=1S/C10H5ClN2O2/c11-9-2-6-5(4-13-9)1-8(14)7(3-12)10(6)15/h2,4,15H,1H2
InChIKeyKRUQHFHVGACVPU-UHFFFAOYSA-N
MW220.62 g/mol
LogP1.65
Rot. Bonds

About 3-chloro-5-hydroxy-7-oxo-8H-isoquinoline-6-carbonitrile

3-chloro-5-hydroxy-7-oxo-8H-isoquinoline-6-carbonitrile (PubChem CID 157327321) has the molecular formula C10H5ClN2O2 and a molecular weight of 220.62 g/mol. Its IUPAC name is 3-chloro-5-hydroxy-7-oxo-8H-isoquinoline-6-carbonitrile.

Molecular Properties

Compound Name3-chloro-5-hydroxy-7-oxo-8H-isoquinoline-6-carbonitrile
PubChem CID157327321
Molecular FormulaC10H5ClN2O2
Molecular Weight220.62 g/mol
Exact Mass220.00
IUPAC Name3-chloro-5-hydroxy-7-oxo-8H-isoquinoline-6-carbonitrile
SMILESN#CC1=C(O)c2cc(Cl)ncc2CC1=O
InChIInChI=1S/C10H5ClN2O2/c11-9-2-6-5(4-13-9)1-8(14)7(3-12)10(6)15/h2,4,15H,1H2
InChIKeyKRUQHFHVGACVPU-UHFFFAOYSA-N
XLogP1.65
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.62
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-chloro-5-hydroxy-7-oxo-8H-isoquinoline-6-carbonitrile 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 3-chloro-5-hydroxy-7-oxo-8H-isoquinoline-6-carbonitrile?
The IUPAC name of 3-chloro-5-hydroxy-7-oxo-8H-isoquinoline-6-carbonitrile (CID 157327321) is 3-chloro-5-hydroxy-7-oxo-8H-isoquinoline-6-carbonitrile.
What is the SMILES notation for 3-chloro-5-hydroxy-7-oxo-8H-isoquinoline-6-carbonitrile?
The canonical SMILES for 3-chloro-5-hydroxy-7-oxo-8H-isoquinoline-6-carbonitrile is N#CC1=C(O)c2cc(Cl)ncc2CC1=O.
What is the InChIKey of 3-chloro-5-hydroxy-7-oxo-8H-isoquinoline-6-carbonitrile?
The InChIKey is KRUQHFHVGACVPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5ClN2O2/c11-9-2-6-5(4-13-9)1-8(14)7(3-12)10(6)15/h2,4,15H,1H2.
What are the key properties of 3-chloro-5-hydroxy-7-oxo-8H-isoquinoline-6-carbonitrile?
3-chloro-5-hydroxy-7-oxo-8H-isoquinoline-6-carbonitrile has a molecular weight of 220.62 g/mol, XLogP of 1.65, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-hydroxy-7-oxo-8H-isoquinoline-6-carbonitrile is sourced from PubChem (CID 157327321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).