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

C20H9Cl3N4O3 — CID 157327319

IUPAC3-chloro-5-hydroxy-7-oxo-8H-isoquinoline-6-carbonitrile;3,5-dichloro-7-oxo-8H-isoquinoline-6-carbonitrile
SMILESN#CC1=C(Cl)c2cc(Cl)ncc2CC1=O.N#CC1=C(O)c2cc(Cl)ncc2CC1=O
InChIInChI=1S/C10H4Cl2N2O.C10H5ClN2O2/c11-9-2-6-5(4-14-9)1-8(15)7(3-13)10(6)12;11-9-2-6-5(4-13-9)1-8(14)7(3-12)10(6)15/h2,4H,1H2;2,4,15H,1H2
InChIKeyBEWQCXVLYDZZOF-UHFFFAOYSA-N
MW459.68 g/mol
LogP3.99
Rot. Bonds

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

3-chloro-5-hydroxy-7-oxo-8H-isoquinoline-6-carbonitrile;3,5-dichloro-7-oxo-8H-isoquinoline-6-carbonitrile (PubChem CID 157327319) has the molecular formula C20H9Cl3N4O3 and a molecular weight of 459.68 g/mol. Its IUPAC name is 3-chloro-5-hydroxy-7-oxo-8H-isoquinoline-6-carbonitrile;3,5-dichloro-7-oxo-8H-isoquinoline-6-carbonitrile.

Molecular Properties

Compound Name3-chloro-5-hydroxy-7-oxo-8H-isoquinoline-6-carbonitrile;3,5-dichloro-7-oxo-8H-isoquinoline-6-carbonitrile
PubChem CID157327319
Molecular FormulaC20H9Cl3N4O3
Molecular Weight459.68 g/mol
Exact Mass457.97
IUPAC Name3-chloro-5-hydroxy-7-oxo-8H-isoquinoline-6-carbonitrile;3,5-dichloro-7-oxo-8H-isoquinoline-6-carbonitrile
SMILESN#CC1=C(Cl)c2cc(Cl)ncc2CC1=O.N#CC1=C(O)c2cc(Cl)ncc2CC1=O
InChIInChI=1S/C10H4Cl2N2O.C10H5ClN2O2/c11-9-2-6-5(4-14-9)1-8(15)7(3-13)10(6)12;11-9-2-6-5(4-13-9)1-8(14)7(3-12)10(6)15/h2,4H,1H2;2,4,15H,1H2
InChIKeyBEWQCXVLYDZZOF-UHFFFAOYSA-N
XLogP3.99
TPSA127.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.68
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-hydroxy-7-oxo-8H-isoquinoline-6-carbonitrile;3,5-dichloro-7-oxo-8H-isoquinoline-6-carbonitrile?
The IUPAC name of 3-chloro-5-hydroxy-7-oxo-8H-isoquinoline-6-carbonitrile;3,5-dichloro-7-oxo-8H-isoquinoline-6-carbonitrile (CID 157327319) is 3-chloro-5-hydroxy-7-oxo-8H-isoquinoline-6-carbonitrile;3,5-dichloro-7-oxo-8H-isoquinoline-6-carbonitrile.
What is the SMILES notation for 3-chloro-5-hydroxy-7-oxo-8H-isoquinoline-6-carbonitrile;3,5-dichloro-7-oxo-8H-isoquinoline-6-carbonitrile?
The canonical SMILES for 3-chloro-5-hydroxy-7-oxo-8H-isoquinoline-6-carbonitrile;3,5-dichloro-7-oxo-8H-isoquinoline-6-carbonitrile is N#CC1=C(Cl)c2cc(Cl)ncc2CC1=O.N#CC1=C(O)c2cc(Cl)ncc2CC1=O.
What is the InChIKey of 3-chloro-5-hydroxy-7-oxo-8H-isoquinoline-6-carbonitrile;3,5-dichloro-7-oxo-8H-isoquinoline-6-carbonitrile?
The InChIKey is BEWQCXVLYDZZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4Cl2N2O.C10H5ClN2O2/c11-9-2-6-5(4-14-9)1-8(15)7(3-13)10(6)12;11-9-2-6-5(4-13-9)1-8(14)7(3-12)10(6)15/h2,4H,1H2;2,4,15H,1H2.
What are the key properties of 3-chloro-5-hydroxy-7-oxo-8H-isoquinoline-6-carbonitrile;3,5-dichloro-7-oxo-8H-isoquinoline-6-carbonitrile?
3-chloro-5-hydroxy-7-oxo-8H-isoquinoline-6-carbonitrile;3,5-dichloro-7-oxo-8H-isoquinoline-6-carbonitrile has a molecular weight of 459.68 g/mol, XLogP of 3.99, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-hydroxy-7-oxo-8H-isoquinoline-6-carbonitrile;3,5-dichloro-7-oxo-8H-isoquinoline-6-carbonitrile is sourced from PubChem (CID 157327319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).