2-phenacylisoquinolin-2-ium-6-carbonitrile

C18H13N2O+ — CID 139739537

IUPAC2-phenacylisoquinolin-2-ium-6-carbonitrile
SMILESN#Cc1ccc2c[n+](CC(=O)c3ccccc3)ccc2c1
InChIInChI=1S/C18H13N2O/c19-11-14-6-7-17-12-20(9-8-16(17)10-14)13-18(21)15-4-2-1-3-5-15/h1-10,12H,13H2/q+1
InChIKeyZJAJUBSLFJPPSN-UHFFFAOYSA-N
MW273.31 g/mol
LogP2.88
Rot. Bonds3

About 2-phenacylisoquinolin-2-ium-6-carbonitrile

2-phenacylisoquinolin-2-ium-6-carbonitrile (PubChem CID 139739537) has the molecular formula C18H13N2O+ and a molecular weight of 273.31 g/mol. Its IUPAC name is 2-phenacylisoquinolin-2-ium-6-carbonitrile.

Molecular Properties

Compound Name2-phenacylisoquinolin-2-ium-6-carbonitrile
PubChem CID139739537
Molecular FormulaC18H13N2O+
Molecular Weight273.31 g/mol
Exact Mass273.10
IUPAC Name2-phenacylisoquinolin-2-ium-6-carbonitrile
SMILESN#Cc1ccc2c[n+](CC(=O)c3ccccc3)ccc2c1
InChIInChI=1S/C18H13N2O/c19-11-14-6-7-17-12-20(9-8-16(17)10-14)13-18(21)15-4-2-1-3-5-15/h1-10,12H,13H2/q+1
InChIKeyZJAJUBSLFJPPSN-UHFFFAOYSA-N
XLogP2.88
TPSA44.74 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-phenacylisoquinolin-2-ium-6-carboxylic acid
CID 139739963
2-(7-bromoisoquinolin-2-ium-2-yl)-1-phenylethanone
CID 139739325
azane;1-phenyl-2-pyridin-1-ium-1-ylethanone
CID 175247210
2-benzylisoquinolin-2-ium-6-carbonitrile;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139740398
1-[2-(4-chlorophenyl)-2-oxoethyl]pyridin-1-ium-3-carbonitrile bromide
CID 2848086
tris(1-phenyl-2-pyridin-1-ium-1-ylethanone);tribromide
CID 174706488
2-amino-1-(1-phenacylpyridin-1-ium-4-yl)ethanone
CID 170860195
2-isoquinolin-2-ium-2-yl-1-(3-nitrophenyl)ethanone;hydrobromide
CID 126957896
4-[(4-benzoylpyridin-1-ium-1-yl)methyl]-3-fluorobenzonitrile
CID 51111662
2-(3-chloropyridin-1-ium-1-yl)-1-phenylethanone;hydrobromide
CID 126959206
4-[(4-benzoylpyridin-1-ium-1-yl)methyl]benzonitrile
CID 8858902
1-[2-(4-tert-butylphenyl)-2-oxoethyl]pyridin-1-ium-4-carbonitrile
CID 88820015

Frequently Asked Questions

What is the IUPAC name of 2-phenacylisoquinolin-2-ium-6-carbonitrile?
The IUPAC name of 2-phenacylisoquinolin-2-ium-6-carbonitrile (CID 139739537) is 2-phenacylisoquinolin-2-ium-6-carbonitrile.
What is the SMILES notation for 2-phenacylisoquinolin-2-ium-6-carbonitrile?
The canonical SMILES for 2-phenacylisoquinolin-2-ium-6-carbonitrile is N#Cc1ccc2c[n+](CC(=O)c3ccccc3)ccc2c1.
What is the InChIKey of 2-phenacylisoquinolin-2-ium-6-carbonitrile?
The InChIKey is ZJAJUBSLFJPPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N2O/c19-11-14-6-7-17-12-20(9-8-16(17)10-14)13-18(21)15-4-2-1-3-5-15/h1-10,12H,13H2/q+1.
What are the key properties of 2-phenacylisoquinolin-2-ium-6-carbonitrile?
2-phenacylisoquinolin-2-ium-6-carbonitrile has a molecular weight of 273.31 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenacylisoquinolin-2-ium-6-carbonitrile is sourced from PubChem (CID 139739537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).