2-(7-chloro-1-oxo-3,4-dihydroisoquinolin-2-yl)acetonitrile

C11H9ClN2O — CID 82055319

IUPAC2-(7-chloro-1-oxo-3,4-dihydroisoquinolin-2-yl)acetonitrile
SMILESN#CCN1CCc2ccc(Cl)cc2C1=O
InChIInChI=1S/C11H9ClN2O/c12-9-2-1-8-3-5-14(6-4-13)11(15)10(8)7-9/h1-2,7H,3,5-6H2
InChIKeyYCNQGDAMWSGVQO-UHFFFAOYSA-N
MW220.66 g/mol
LogP1.86
Rot. Bonds1

About 2-(7-chloro-1-oxo-3,4-dihydroisoquinolin-2-yl)acetonitrile

2-(7-chloro-1-oxo-3,4-dihydroisoquinolin-2-yl)acetonitrile (PubChem CID 82055319) has the molecular formula C11H9ClN2O and a molecular weight of 220.66 g/mol. Its IUPAC name is 2-(7-chloro-1-oxo-3,4-dihydroisoquinolin-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(7-chloro-1-oxo-3,4-dihydroisoquinolin-2-yl)acetonitrile
PubChem CID82055319
Molecular FormulaC11H9ClN2O
Molecular Weight220.66 g/mol
Exact Mass220.04
IUPAC Name2-(7-chloro-1-oxo-3,4-dihydroisoquinolin-2-yl)acetonitrile
SMILESN#CCN1CCc2ccc(Cl)cc2C1=O
InChIInChI=1S/C11H9ClN2O/c12-9-2-1-8-3-5-14(6-4-13)11(15)10(8)7-9/h1-2,7H,3,5-6H2
InChIKeyYCNQGDAMWSGVQO-UHFFFAOYSA-N
XLogP1.86
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.66
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(7-chloro-1-oxo-3,4-dihydroisoquinolin-2-yl)acetonitrile?
The IUPAC name of 2-(7-chloro-1-oxo-3,4-dihydroisoquinolin-2-yl)acetonitrile (CID 82055319) is 2-(7-chloro-1-oxo-3,4-dihydroisoquinolin-2-yl)acetonitrile.
What is the SMILES notation for 2-(7-chloro-1-oxo-3,4-dihydroisoquinolin-2-yl)acetonitrile?
The canonical SMILES for 2-(7-chloro-1-oxo-3,4-dihydroisoquinolin-2-yl)acetonitrile is N#CCN1CCc2ccc(Cl)cc2C1=O.
What is the InChIKey of 2-(7-chloro-1-oxo-3,4-dihydroisoquinolin-2-yl)acetonitrile?
The InChIKey is YCNQGDAMWSGVQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O/c12-9-2-1-8-3-5-14(6-4-13)11(15)10(8)7-9/h1-2,7H,3,5-6H2.
What are the key properties of 2-(7-chloro-1-oxo-3,4-dihydroisoquinolin-2-yl)acetonitrile?
2-(7-chloro-1-oxo-3,4-dihydroisoquinolin-2-yl)acetonitrile has a molecular weight of 220.66 g/mol, XLogP of 1.86, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-chloro-1-oxo-3,4-dihydroisoquinolin-2-yl)acetonitrile is sourced from PubChem (CID 82055319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).