4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzonitrile

C18H10ClN3 — CID 134264260

IUPAC4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzonitrile
SMILESN#Cc1ccc(C#Cc2c(N)ncc3ccc(Cl)cc23)cc1
InChIInChI=1S/C18H10ClN3/c19-15-7-6-14-11-22-18(21)16(17(14)9-15)8-5-12-1-3-13(10-20)4-2-12/h1-4,6-7,9,11H,(H2,21,22)
InChIKeyQCVCQMIMPIZROC-UHFFFAOYSA-N
MW303.75 g/mol
LogP3.74
Rot. Bonds

About 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzonitrile

4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzonitrile (PubChem CID 134264260) has the molecular formula C18H10ClN3 and a molecular weight of 303.75 g/mol. Its IUPAC name is 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzonitrile.

Molecular Properties

Compound Name4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzonitrile
PubChem CID134264260
Molecular FormulaC18H10ClN3
Molecular Weight303.75 g/mol
Exact Mass303.06
IUPAC Name4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzonitrile
SMILESN#Cc1ccc(C#Cc2c(N)ncc3ccc(Cl)cc23)cc1
InChIInChI=1S/C18H10ClN3/c19-15-7-6-14-11-22-18(21)16(17(14)9-15)8-5-12-1-3-13(10-20)4-2-12/h1-4,6-7,9,11H,(H2,21,22)
InChIKeyQCVCQMIMPIZROC-UHFFFAOYSA-N
XLogP3.74
TPSA62.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzonitrile?
The IUPAC name of 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzonitrile (CID 134264260) is 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzonitrile.
What is the SMILES notation for 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzonitrile?
The canonical SMILES for 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzonitrile is N#Cc1ccc(C#Cc2c(N)ncc3ccc(Cl)cc23)cc1.
What is the InChIKey of 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzonitrile?
The InChIKey is QCVCQMIMPIZROC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10ClN3/c19-15-7-6-14-11-22-18(21)16(17(14)9-15)8-5-12-1-3-13(10-20)4-2-12/h1-4,6-7,9,11H,(H2,21,22).
What are the key properties of 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzonitrile?
4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzonitrile has a molecular weight of 303.75 g/mol, XLogP of 3.74, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzonitrile is sourced from PubChem (CID 134264260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).