(3-bromo-2-phenylprop-2-enyl)azanium

C9H11BrN+ — CID 163875643

IUPAC(3-bromo-2-phenylprop-2-enyl)azanium
SMILES[NH3+]CC(=CBr)c1ccccc1
InChIInChI=1S/C9H10BrN/c10-6-9(7-11)8-4-2-1-3-5-8/h1-6H,7,11H2/p+1
InChIKeyPOPUWIUFSWRDDQ-UHFFFAOYSA-O
MW213.10 g/mol
LogP1.66
Rot. Bonds2

About (3-bromo-2-phenylprop-2-enyl)azanium

(3-bromo-2-phenylprop-2-enyl)azanium (PubChem CID 163875643) has the molecular formula C9H11BrN+ and a molecular weight of 213.10 g/mol. Its IUPAC name is (3-bromo-2-phenylprop-2-enyl)azanium.

Molecular Properties

Compound Name(3-bromo-2-phenylprop-2-enyl)azanium
PubChem CID163875643
Molecular FormulaC9H11BrN+
Molecular Weight213.10 g/mol
Exact Mass212.01
IUPAC Name(3-bromo-2-phenylprop-2-enyl)azanium
SMILES[NH3+]CC(=CBr)c1ccccc1
InChIInChI=1S/C9H10BrN/c10-6-9(7-11)8-4-2-1-3-5-8/h1-6H,7,11H2/p+1
InChIKeyPOPUWIUFSWRDDQ-UHFFFAOYSA-O
XLogP1.66
TPSA27.64 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.10
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of (3-bromo-2-phenylprop-2-enyl)azanium?
The IUPAC name of (3-bromo-2-phenylprop-2-enyl)azanium (CID 163875643) is (3-bromo-2-phenylprop-2-enyl)azanium.
What is the SMILES notation for (3-bromo-2-phenylprop-2-enyl)azanium?
The canonical SMILES for (3-bromo-2-phenylprop-2-enyl)azanium is [NH3+]CC(=CBr)c1ccccc1.
What is the InChIKey of (3-bromo-2-phenylprop-2-enyl)azanium?
The InChIKey is POPUWIUFSWRDDQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H10BrN/c10-6-9(7-11)8-4-2-1-3-5-8/h1-6H,7,11H2/p+1.
What are the key properties of (3-bromo-2-phenylprop-2-enyl)azanium?
(3-bromo-2-phenylprop-2-enyl)azanium has a molecular weight of 213.10 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-2-phenylprop-2-enyl)azanium is sourced from PubChem (CID 163875643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).