1-(4-bromophenyl)-2-(2-iminopyrrolidin-1-yl)ethanone;hydrobromide

C12H14Br2N2O — CID 15945173

IUPAC1-(4-bromophenyl)-2-(2-iminopyrrolidin-1-yl)ethanone;hydrobromide
SMILESBr.[H]/N=C1\CCCN1CC(=O)c1ccc(Br)cc1
InChIInChI=1S/C12H13BrN2O.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/b14-12+;
InChIKeyAZERNQYLHXTLOA-UNGNXWFZSA-N
MW362.07 g/mol
LogP3.28
Rot. Bonds3

About 1-(4-bromophenyl)-2-(2-iminopyrrolidin-1-yl)ethanone;hydrobromide

1-(4-bromophenyl)-2-(2-iminopyrrolidin-1-yl)ethanone;hydrobromide (PubChem CID 15945173) has the molecular formula C12H14Br2N2O and a molecular weight of 362.07 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-(2-iminopyrrolidin-1-yl)ethanone;hydrobromide.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-(2-iminopyrrolidin-1-yl)ethanone;hydrobromide
PubChem CID15945173
Molecular FormulaC12H14Br2N2O
Molecular Weight362.07 g/mol
Exact Mass359.95
IUPAC Name1-(4-bromophenyl)-2-(2-iminopyrrolidin-1-yl)ethanone;hydrobromide
SMILESBr.[H]/N=C1\CCCN1CC(=O)c1ccc(Br)cc1
InChIInChI=1S/C12H13BrN2O.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/b14-12+;
InChIKeyAZERNQYLHXTLOA-UNGNXWFZSA-N
XLogP3.28
TPSA44.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.07
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-(4-bromophenyl)-2-(2-iminopyrrolidin-1-yl)ethanone;hydrobromide 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

1-(4-Bromophenyl)-2-(2-iminopyrrolidin-1-yl)ethanone
CID 1278180
1-(4-Bromophenyl)-2-(2-imino-1,3-thiazolidin-3-yl)ethanone
CID 700753
1-(4-bromophenyl)-2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethanone
CID 3595272
1-(4-Fluorophenyl)-2-(2-iminopyrrolidin-1-yl)ethanone
CID 14076481
1-(4-Bromophenyl)-2-(2-imino-1,3-thiazolidin-3-yl)ethanone;hydrobromide
CID 90484090
2-(2-Iminopyrrolidin-1-yl)-1-phenylethanone
CID 4263801
2-(5-amino-3,4-dihydro-2H-pyrrol-1-ium-1-yl)-1-(4-bromophenyl)ethanone bromide
CID 13585463
2-(2-Iminopyrrolidin-1-yl)-1-phenylethanone;hydrobromide
CID 16236301
2-(2-Iminopyrrolidin-1-yl)-1-(4-methylphenyl)ethanone hydrobromide
CID 44727270
1-(4-Bromophenyl)-2-(2-iminopyrrolidin-1-yl)ethanone bromide
CID 21203677
1-(4-bromophenyl)-2-(1-imino-1,3-dihydro-2H-isoindol-2-yl)ethanone hydrobromide
CID 44789494
1-(4-Bromophenyl)-2-(2-imino-1,3-thiazol-3-yl)ethanone;hydrobromide
CID 71675140

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-(2-iminopyrrolidin-1-yl)ethanone;hydrobromide?
The IUPAC name of 1-(4-bromophenyl)-2-(2-iminopyrrolidin-1-yl)ethanone;hydrobromide (CID 15945173) is 1-(4-bromophenyl)-2-(2-iminopyrrolidin-1-yl)ethanone;hydrobromide.
What is the SMILES notation for 1-(4-bromophenyl)-2-(2-iminopyrrolidin-1-yl)ethanone;hydrobromide?
The canonical SMILES for 1-(4-bromophenyl)-2-(2-iminopyrrolidin-1-yl)ethanone;hydrobromide is Br.[H]/N=C1\CCCN1CC(=O)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-2-(2-iminopyrrolidin-1-yl)ethanone;hydrobromide?
The InChIKey is AZERNQYLHXTLOA-UNGNXWFZSA-N. The full InChI is InChI=1S/C12H13BrN2O.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/b14-12+;.
What are the key properties of 1-(4-bromophenyl)-2-(2-iminopyrrolidin-1-yl)ethanone;hydrobromide?
1-(4-bromophenyl)-2-(2-iminopyrrolidin-1-yl)ethanone;hydrobromide has a molecular weight of 362.07 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-(2-iminopyrrolidin-1-yl)ethanone;hydrobromide is sourced from PubChem (CID 15945173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).