4-(8-methoxy-3,4-dihydroisoquinolin-2-ium-2-yl)benzonitrile bromide

C17H15BrN2O — CID 134134529

IUPAC4-(8-methoxy-3,4-dihydroisoquinolin-2-ium-2-yl)benzonitrile bromide
SMILESCOc1cccc2c1C=[N+](c1ccc(C#N)cc1)CC2.[Br-]
InChIInChI=1S/C17H15N2O.BrH/c1-20-17-4-2-3-14-9-10-19(12-16(14)17)15-7-5-13(11-18)6-8-15;/h2-8,12H,9-10H2,1H3;1H/q+1;/p-1
InChIKeyATDOMVUSGGVRSA-UHFFFAOYSA-M
MW343.22 g/mol
LogP-0.11
Rot. Bonds2

About 4-(8-methoxy-3,4-dihydroisoquinolin-2-ium-2-yl)benzonitrile bromide

4-(8-methoxy-3,4-dihydroisoquinolin-2-ium-2-yl)benzonitrile bromide (PubChem CID 134134529) has the molecular formula C17H15BrN2O and a molecular weight of 343.22 g/mol. Its IUPAC name is 4-(8-methoxy-3,4-dihydroisoquinolin-2-ium-2-yl)benzonitrile bromide.

Molecular Properties

Compound Name4-(8-methoxy-3,4-dihydroisoquinolin-2-ium-2-yl)benzonitrile bromide
PubChem CID134134529
Molecular FormulaC17H15BrN2O
Molecular Weight343.22 g/mol
Exact Mass342.04
IUPAC Name4-(8-methoxy-3,4-dihydroisoquinolin-2-ium-2-yl)benzonitrile bromide
SMILESCOc1cccc2c1C=[N+](c1ccc(C#N)cc1)CC2.[Br-]
InChIInChI=1S/C17H15N2O.BrH/c1-20-17-4-2-3-14-9-10-19(12-16(14)17)15-7-5-13(11-18)6-8-15;/h2-8,12H,9-10H2,1H3;1H/q+1;/p-1
InChIKeyATDOMVUSGGVRSA-UHFFFAOYSA-M
XLogP-0.11
TPSA36.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 5-0.11
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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Frequently Asked Questions

What is the IUPAC name of 4-(8-methoxy-3,4-dihydroisoquinolin-2-ium-2-yl)benzonitrile bromide?
The IUPAC name of 4-(8-methoxy-3,4-dihydroisoquinolin-2-ium-2-yl)benzonitrile bromide (CID 134134529) is 4-(8-methoxy-3,4-dihydroisoquinolin-2-ium-2-yl)benzonitrile bromide.
What is the SMILES notation for 4-(8-methoxy-3,4-dihydroisoquinolin-2-ium-2-yl)benzonitrile bromide?
The canonical SMILES for 4-(8-methoxy-3,4-dihydroisoquinolin-2-ium-2-yl)benzonitrile bromide is COc1cccc2c1C=[N+](c1ccc(C#N)cc1)CC2.[Br-].
What is the InChIKey of 4-(8-methoxy-3,4-dihydroisoquinolin-2-ium-2-yl)benzonitrile bromide?
The InChIKey is ATDOMVUSGGVRSA-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H15N2O.BrH/c1-20-17-4-2-3-14-9-10-19(12-16(14)17)15-7-5-13(11-18)6-8-15;/h2-8,12H,9-10H2,1H3;1H/q+1;/p-1.
What are the key properties of 4-(8-methoxy-3,4-dihydroisoquinolin-2-ium-2-yl)benzonitrile bromide?
4-(8-methoxy-3,4-dihydroisoquinolin-2-ium-2-yl)benzonitrile bromide has a molecular weight of 343.22 g/mol, XLogP of -0.11, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-methoxy-3,4-dihydroisoquinolin-2-ium-2-yl)benzonitrile bromide is sourced from PubChem (CID 134134529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).