1-(4-bromophenyl)-2-(2-iminopyrrolidin-1-yl)ethanone bromide

C12H13Br2N2O- — CID 21203677

IUPAC1-(4-bromophenyl)-2-(2-iminopyrrolidin-1-yl)ethanone bromide
SMILES[Br-].[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/p-1/b14-12+;
InChIKeyAZERNQYLHXTLOA-UNGNXWFZSA-M
MW361.06 g/mol
LogP-0.29
Rot. Bonds3

About 1-(4-bromophenyl)-2-(2-iminopyrrolidin-1-yl)ethanone bromide

1-(4-bromophenyl)-2-(2-iminopyrrolidin-1-yl)ethanone bromide (PubChem CID 21203677) has the molecular formula C12H13Br2N2O- and a molecular weight of 361.06 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-(2-iminopyrrolidin-1-yl)ethanone bromide.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-(2-iminopyrrolidin-1-yl)ethanone bromide
PubChem CID21203677
Molecular FormulaC12H13Br2N2O-
Molecular Weight361.06 g/mol
Exact Mass358.94
IUPAC Name1-(4-bromophenyl)-2-(2-iminopyrrolidin-1-yl)ethanone bromide
SMILES[Br-].[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/p-1/b14-12+;
InChIKeyAZERNQYLHXTLOA-UNGNXWFZSA-M
XLogP-0.29
TPSA44.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.06
LogP ≤ 5-0.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-(2-iminopyrrolidin-1-yl)ethanone bromide?
The IUPAC name of 1-(4-bromophenyl)-2-(2-iminopyrrolidin-1-yl)ethanone bromide (CID 21203677) is 1-(4-bromophenyl)-2-(2-iminopyrrolidin-1-yl)ethanone bromide.
What is the SMILES notation for 1-(4-bromophenyl)-2-(2-iminopyrrolidin-1-yl)ethanone bromide?
The canonical SMILES for 1-(4-bromophenyl)-2-(2-iminopyrrolidin-1-yl)ethanone bromide is [Br-].[H]/N=C1\CCCN1CC(=O)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-2-(2-iminopyrrolidin-1-yl)ethanone bromide?
The InChIKey is AZERNQYLHXTLOA-UNGNXWFZSA-M. 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/p-1/b14-12+;.
What are the key properties of 1-(4-bromophenyl)-2-(2-iminopyrrolidin-1-yl)ethanone bromide?
1-(4-bromophenyl)-2-(2-iminopyrrolidin-1-yl)ethanone bromide has a molecular weight of 361.06 g/mol, XLogP of -0.29, 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 bromide is sourced from PubChem (CID 21203677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).