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

C12H13BrN2O — CID 1278180

IUPAC1-(4-bromophenyl)-2-(2-iminopyrrolidin-1-yl)ethanone
SMILES[H]/N=C1\CCCN1CC(=O)c1ccc(Br)cc1
InChIInChI=1S/C12H13BrN2O/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/b14-12+
InChIKeyDZCSAPZHOUAGTG-WYMLVPIESA-N
MW281.15 g/mol
LogP2.70
Rot. Bonds3

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

1-(4-bromophenyl)-2-(2-iminopyrrolidin-1-yl)ethanone (PubChem CID 1278180) has the molecular formula C12H13BrN2O and a molecular weight of 281.15 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-(2-iminopyrrolidin-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-(2-iminopyrrolidin-1-yl)ethanone
PubChem CID1278180
Molecular FormulaC12H13BrN2O
Molecular Weight281.15 g/mol
Exact Mass280.02
IUPAC Name1-(4-bromophenyl)-2-(2-iminopyrrolidin-1-yl)ethanone
SMILES[H]/N=C1\CCCN1CC(=O)c1ccc(Br)cc1
InChIInChI=1S/C12H13BrN2O/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/b14-12+
InChIKeyDZCSAPZHOUAGTG-WYMLVPIESA-N
XLogP2.70
TPSA44.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.15
LogP ≤ 52.70
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?
The IUPAC name of 1-(4-bromophenyl)-2-(2-iminopyrrolidin-1-yl)ethanone (CID 1278180) is 1-(4-bromophenyl)-2-(2-iminopyrrolidin-1-yl)ethanone.
What is the SMILES notation for 1-(4-bromophenyl)-2-(2-iminopyrrolidin-1-yl)ethanone?
The canonical SMILES for 1-(4-bromophenyl)-2-(2-iminopyrrolidin-1-yl)ethanone is [H]/N=C1\CCCN1CC(=O)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-2-(2-iminopyrrolidin-1-yl)ethanone?
The InChIKey is DZCSAPZHOUAGTG-WYMLVPIESA-N. The full InChI is InChI=1S/C12H13BrN2O/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/b14-12+.
What are the key properties of 1-(4-bromophenyl)-2-(2-iminopyrrolidin-1-yl)ethanone?
1-(4-bromophenyl)-2-(2-iminopyrrolidin-1-yl)ethanone has a molecular weight of 281.15 g/mol, XLogP of 2.70, 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 is sourced from PubChem (CID 1278180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).