2-(2-iodoprop-2-enyl)isoquinolin-2-ium bromide

C12H11BrIN — CID 53309481

IUPAC2-(2-iodoprop-2-enyl)isoquinolin-2-ium bromide
SMILESC=C(I)C[n+]1ccc2ccccc2c1.[Br-]
InChIInChI=1S/C12H11IN.BrH/c1-10(13)8-14-7-6-11-4-2-3-5-12(11)9-14;/h2-7,9H,1,8H2;1H/q+1;/p-1
InChIKeyBNIXCRHLCMXHJU-UHFFFAOYSA-M
MW376.04 g/mol
LogP0.08
Rot. Bonds2

About 2-(2-iodoprop-2-enyl)isoquinolin-2-ium bromide

2-(2-iodoprop-2-enyl)isoquinolin-2-ium bromide (PubChem CID 53309481) has the molecular formula C12H11BrIN and a molecular weight of 376.04 g/mol. Its IUPAC name is 2-(2-iodoprop-2-enyl)isoquinolin-2-ium bromide.

Molecular Properties

Compound Name2-(2-iodoprop-2-enyl)isoquinolin-2-ium bromide
PubChem CID53309481
Molecular FormulaC12H11BrIN
Molecular Weight376.04 g/mol
Exact Mass374.91
IUPAC Name2-(2-iodoprop-2-enyl)isoquinolin-2-ium bromide
SMILESC=C(I)C[n+]1ccc2ccccc2c1.[Br-]
InChIInChI=1S/C12H11IN.BrH/c1-10(13)8-14-7-6-11-4-2-3-5-12(11)9-14;/h2-7,9H,1,8H2;1H/q+1;/p-1
InChIKeyBNIXCRHLCMXHJU-UHFFFAOYSA-M
XLogP0.08
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.04
LogP ≤ 50.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-iodoprop-2-enyl)isoquinolin-2-ium bromide?
The IUPAC name of 2-(2-iodoprop-2-enyl)isoquinolin-2-ium bromide (CID 53309481) is 2-(2-iodoprop-2-enyl)isoquinolin-2-ium bromide.
What is the SMILES notation for 2-(2-iodoprop-2-enyl)isoquinolin-2-ium bromide?
The canonical SMILES for 2-(2-iodoprop-2-enyl)isoquinolin-2-ium bromide is C=C(I)C[n+]1ccc2ccccc2c1.[Br-].
What is the InChIKey of 2-(2-iodoprop-2-enyl)isoquinolin-2-ium bromide?
The InChIKey is BNIXCRHLCMXHJU-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H11IN.BrH/c1-10(13)8-14-7-6-11-4-2-3-5-12(11)9-14;/h2-7,9H,1,8H2;1H/q+1;/p-1.
What are the key properties of 2-(2-iodoprop-2-enyl)isoquinolin-2-ium bromide?
2-(2-iodoprop-2-enyl)isoquinolin-2-ium bromide has a molecular weight of 376.04 g/mol, XLogP of 0.08, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-iodoprop-2-enyl)isoquinolin-2-ium bromide is sourced from PubChem (CID 53309481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).