3-[2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinolin-4-yl]benzonitrile

C18H15ClN2O — CID 154856881

IUPAC3-[2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinolin-4-yl]benzonitrile
SMILESN#Cc1cccc(C2CN(C(=O)CCl)Cc3ccccc32)c1
InChIInChI=1S/C18H15ClN2O/c19-9-18(22)21-11-15-5-1-2-7-16(15)17(12-21)14-6-3-4-13(8-14)10-20/h1-8,17H,9,11-12H2
InChIKeyKKJBJMPUNLISGA-UHFFFAOYSA-N
MW310.78 g/mol
LogP3.27
Rot. Bonds2

About 3-[2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinolin-4-yl]benzonitrile

3-[2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinolin-4-yl]benzonitrile (PubChem CID 154856881) has the molecular formula C18H15ClN2O and a molecular weight of 310.78 g/mol. Its IUPAC name is 3-[2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinolin-4-yl]benzonitrile.

Molecular Properties

Compound Name3-[2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinolin-4-yl]benzonitrile
PubChem CID154856881
Molecular FormulaC18H15ClN2O
Molecular Weight310.78 g/mol
Exact Mass310.09
IUPAC Name3-[2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinolin-4-yl]benzonitrile
SMILESN#Cc1cccc(C2CN(C(=O)CCl)Cc3ccccc32)c1
InChIInChI=1S/C18H15ClN2O/c19-9-18(22)21-11-15-5-1-2-7-16(15)17(12-21)14-6-3-4-13(8-14)10-20/h1-8,17H,9,11-12H2
InChIKeyKKJBJMPUNLISGA-UHFFFAOYSA-N
XLogP3.27
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.78
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinolin-4-yl]benzonitrile?
The IUPAC name of 3-[2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinolin-4-yl]benzonitrile (CID 154856881) is 3-[2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinolin-4-yl]benzonitrile.
What is the SMILES notation for 3-[2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinolin-4-yl]benzonitrile?
The canonical SMILES for 3-[2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinolin-4-yl]benzonitrile is N#Cc1cccc(C2CN(C(=O)CCl)Cc3ccccc32)c1.
What is the InChIKey of 3-[2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinolin-4-yl]benzonitrile?
The InChIKey is KKJBJMPUNLISGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O/c19-9-18(22)21-11-15-5-1-2-7-16(15)17(12-21)14-6-3-4-13(8-14)10-20/h1-8,17H,9,11-12H2.
What are the key properties of 3-[2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinolin-4-yl]benzonitrile?
3-[2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinolin-4-yl]benzonitrile has a molecular weight of 310.78 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinolin-4-yl]benzonitrile is sourced from PubChem (CID 154856881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).