3-(4-bromophenyl)prop-2-ynylazanium chloride

C9H9BrClN — CID 138376789

IUPAC3-(4-bromophenyl)prop-2-ynylazanium chloride
SMILES[Cl-].[NH3+]CC#Cc1ccc(Br)cc1
InChIInChI=1S/C9H8BrN.ClH/c10-9-5-3-8(4-6-9)2-1-7-11;/h3-6H,7,11H2;1H
InChIKeyLPFHJDHYSVHJAV-UHFFFAOYSA-N
MW246.53 g/mol
LogP-1.95
Rot. Bonds

About 3-(4-bromophenyl)prop-2-ynylazanium chloride

3-(4-bromophenyl)prop-2-ynylazanium chloride (PubChem CID 138376789) has the molecular formula C9H9BrClN and a molecular weight of 246.53 g/mol. Its IUPAC name is 3-(4-bromophenyl)prop-2-ynylazanium chloride.

Molecular Properties

Compound Name3-(4-bromophenyl)prop-2-ynylazanium chloride
PubChem CID138376789
Molecular FormulaC9H9BrClN
Molecular Weight246.53 g/mol
Exact Mass244.96
IUPAC Name3-(4-bromophenyl)prop-2-ynylazanium chloride
SMILES[Cl-].[NH3+]CC#Cc1ccc(Br)cc1
InChIInChI=1S/C9H8BrN.ClH/c10-9-5-3-8(4-6-9)2-1-7-11;/h3-6H,7,11H2;1H
InChIKeyLPFHJDHYSVHJAV-UHFFFAOYSA-N
XLogP-1.95
TPSA27.64 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.53
LogP ≤ 5-1.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)prop-2-ynylazanium chloride?
The IUPAC name of 3-(4-bromophenyl)prop-2-ynylazanium chloride (CID 138376789) is 3-(4-bromophenyl)prop-2-ynylazanium chloride.
What is the SMILES notation for 3-(4-bromophenyl)prop-2-ynylazanium chloride?
The canonical SMILES for 3-(4-bromophenyl)prop-2-ynylazanium chloride is [Cl-].[NH3+]CC#Cc1ccc(Br)cc1.
What is the InChIKey of 3-(4-bromophenyl)prop-2-ynylazanium chloride?
The InChIKey is LPFHJDHYSVHJAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrN.ClH/c10-9-5-3-8(4-6-9)2-1-7-11;/h3-6H,7,11H2;1H.
What are the key properties of 3-(4-bromophenyl)prop-2-ynylazanium chloride?
3-(4-bromophenyl)prop-2-ynylazanium chloride has a molecular weight of 246.53 g/mol, XLogP of -1.95, 0 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)prop-2-ynylazanium chloride is sourced from PubChem (CID 138376789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).