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

C12H14BrClN2O — CID 15945169

IUPAC1-(4-chlorophenyl)-2-(2-iminopyrrolidin-1-yl)ethanone;hydrobromide
SMILESBr.[H]/N=C1\CCCN1CC(=O)c1ccc(Cl)cc1
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/b14-12+;
InChIKeyMHJJLRWHQRUYDJ-UNGNXWFZSA-N
MW317.61 g/mol
LogP3.17
Rot. Bonds3

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

1-(4-chlorophenyl)-2-(2-iminopyrrolidin-1-yl)ethanone;hydrobromide (PubChem CID 15945169) has the molecular formula C12H14BrClN2O and a molecular weight of 317.61 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-(2-iminopyrrolidin-1-yl)ethanone;hydrobromide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-(2-iminopyrrolidin-1-yl)ethanone;hydrobromide
PubChem CID15945169
Molecular FormulaC12H14BrClN2O
Molecular Weight317.61 g/mol
Exact Mass316.00
IUPAC Name1-(4-chlorophenyl)-2-(2-iminopyrrolidin-1-yl)ethanone;hydrobromide
SMILESBr.[H]/N=C1\CCCN1CC(=O)c1ccc(Cl)cc1
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/b14-12+;
InChIKeyMHJJLRWHQRUYDJ-UNGNXWFZSA-N
XLogP3.17
TPSA44.16 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 ≤ 53.17
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-chlorophenyl)-2-(2-iminopyrrolidin-1-yl)ethanone;hydrobromide?
The IUPAC name of 1-(4-chlorophenyl)-2-(2-iminopyrrolidin-1-yl)ethanone;hydrobromide (CID 15945169) is 1-(4-chlorophenyl)-2-(2-iminopyrrolidin-1-yl)ethanone;hydrobromide.
What is the SMILES notation for 1-(4-chlorophenyl)-2-(2-iminopyrrolidin-1-yl)ethanone;hydrobromide?
The canonical SMILES for 1-(4-chlorophenyl)-2-(2-iminopyrrolidin-1-yl)ethanone;hydrobromide is Br.[H]/N=C1\CCCN1CC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-2-(2-iminopyrrolidin-1-yl)ethanone;hydrobromide?
The InChIKey is MHJJLRWHQRUYDJ-UNGNXWFZSA-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/b14-12+;.
What are the key properties of 1-(4-chlorophenyl)-2-(2-iminopyrrolidin-1-yl)ethanone;hydrobromide?
1-(4-chlorophenyl)-2-(2-iminopyrrolidin-1-yl)ethanone;hydrobromide has a molecular weight of 317.61 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-(2-iminopyrrolidin-1-yl)ethanone;hydrobromide is sourced from PubChem (CID 15945169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).