2-(5-amino-3,4-dihydro-2H-pyrrol-1-ium-1-yl)-1-(4-chlorophenyl)ethanone bromide

C12H14BrClN2O — CID 44789320

IUPAC2-(5-amino-3,4-dihydro-2H-pyrrol-1-ium-1-yl)-1-(4-chlorophenyl)ethanone bromide
SMILESNC1=[N+](CC(=O)c2ccc(Cl)cc2)CCC1.[Br-]
InChIInChI=1S/C12H13ClN2O.BrH/c13-10-5-3-9(4-6-10)11(16)8-15-7-1-2-12(15)14;/h3-6,14H,1-2,7-8H2;1H
InChIKeyMHJJLRWHQRUYDJ-UHFFFAOYSA-N
MW317.61 g/mol
LogP-1.31
Rot. Bonds3

About 2-(5-amino-3,4-dihydro-2H-pyrrol-1-ium-1-yl)-1-(4-chlorophenyl)ethanone bromide

2-(5-amino-3,4-dihydro-2H-pyrrol-1-ium-1-yl)-1-(4-chlorophenyl)ethanone bromide (PubChem CID 44789320) has the molecular formula C12H14BrClN2O and a molecular weight of 317.61 g/mol. Its IUPAC name is 2-(5-amino-3,4-dihydro-2H-pyrrol-1-ium-1-yl)-1-(4-chlorophenyl)ethanone bromide.

Molecular Properties

Compound Name2-(5-amino-3,4-dihydro-2H-pyrrol-1-ium-1-yl)-1-(4-chlorophenyl)ethanone bromide
PubChem CID44789320
Molecular FormulaC12H14BrClN2O
Molecular Weight317.61 g/mol
Exact Mass316.00
IUPAC Name2-(5-amino-3,4-dihydro-2H-pyrrol-1-ium-1-yl)-1-(4-chlorophenyl)ethanone bromide
SMILESNC1=[N+](CC(=O)c2ccc(Cl)cc2)CCC1.[Br-]
InChIInChI=1S/C12H13ClN2O.BrH/c13-10-5-3-9(4-6-10)11(16)8-15-7-1-2-12(15)14;/h3-6,14H,1-2,7-8H2;1H
InChIKeyMHJJLRWHQRUYDJ-UHFFFAOYSA-N
XLogP-1.31
TPSA46.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.61
LogP ≤ 5-1.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(5-amino-3,4-dihydro-2H-pyrrol-1-ium-1-yl)-1-(4-chlorophenyl)ethanone bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[5-[(4-chlorophenyl)methyl]-3,4-dihydro-2H-pyrrol-1-ium-1-yl]-1-(4-methylsulfonylphenyl)ethanone
CID 11730391
1-(4-chlorophenyl)-2-(4-chloropyridin-1-ium-1-yl)ethanone iodide
CID 88819755
1-(4-chlorophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)ethanone
CID 8877072
2-amino-1-(4-chlorophenyl)ethanone;hydrochloride
CID 2798211
4-amino-1-(4-chlorophenyl)butane-1,3-dione
CID 70490011
1-(4-chlorophenyl)-2-methylsulfonylethanone
CID 2735795
1-(4-chlorophenyl)-2-[4-[(4-chlorophenyl)methyl]pyridin-1-ium-1-yl]ethanone bromide
CID 44788768
1-[2-(4-chlorophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxamide bromide
CID 23007432
1-(4-chlorophenyl)-2-(2H-imidazol-1-ium-1-yl)ethanone
CID 4666657
1-(4-chlorophenyl)-2-cyclohexylideneethanone
CID 103457870
2-(2-bromopyridin-1-ium-1-yl)-1-(4-chlorophenyl)ethanone bromide
CID 15210658
1-(4-chlorophenyl)-2-(4-ethylpyridin-1-ium-1-yl)ethanone
CID 8857646

Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-3,4-dihydro-2H-pyrrol-1-ium-1-yl)-1-(4-chlorophenyl)ethanone bromide?
The IUPAC name of 2-(5-amino-3,4-dihydro-2H-pyrrol-1-ium-1-yl)-1-(4-chlorophenyl)ethanone bromide (CID 44789320) is 2-(5-amino-3,4-dihydro-2H-pyrrol-1-ium-1-yl)-1-(4-chlorophenyl)ethanone bromide.
What is the SMILES notation for 2-(5-amino-3,4-dihydro-2H-pyrrol-1-ium-1-yl)-1-(4-chlorophenyl)ethanone bromide?
The canonical SMILES for 2-(5-amino-3,4-dihydro-2H-pyrrol-1-ium-1-yl)-1-(4-chlorophenyl)ethanone bromide is NC1=[N+](CC(=O)c2ccc(Cl)cc2)CCC1.[Br-].
What is the InChIKey of 2-(5-amino-3,4-dihydro-2H-pyrrol-1-ium-1-yl)-1-(4-chlorophenyl)ethanone bromide?
The InChIKey is MHJJLRWHQRUYDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O.BrH/c13-10-5-3-9(4-6-10)11(16)8-15-7-1-2-12(15)14;/h3-6,14H,1-2,7-8H2;1H.
What are the key properties of 2-(5-amino-3,4-dihydro-2H-pyrrol-1-ium-1-yl)-1-(4-chlorophenyl)ethanone bromide?
2-(5-amino-3,4-dihydro-2H-pyrrol-1-ium-1-yl)-1-(4-chlorophenyl)ethanone bromide has a molecular weight of 317.61 g/mol, XLogP of -1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-3,4-dihydro-2H-pyrrol-1-ium-1-yl)-1-(4-chlorophenyl)ethanone bromide is sourced from PubChem (CID 44789320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).