5-(4-bromophenyl)-1-methyl-3-methylidenepyrrolidin-2-one

C12H12BrNO — CID 44585323

IUPAC5-(4-bromophenyl)-1-methyl-3-methylidenepyrrolidin-2-one
SMILESC=C1CC(c2ccc(Br)cc2)N(C)C1=O
InChIInChI=1S/C12H12BrNO/c1-8-7-11(14(2)12(8)15)9-3-5-10(13)6-4-9/h3-6,11H,1,7H2,2H3
InChIKeyZLDWGTMFNDYPOX-UHFFFAOYSA-N
MW266.14 g/mol
LogP2.91
Rot. Bonds1

About 5-(4-bromophenyl)-1-methyl-3-methylidenepyrrolidin-2-one

5-(4-bromophenyl)-1-methyl-3-methylidenepyrrolidin-2-one (PubChem CID 44585323) has the molecular formula C12H12BrNO and a molecular weight of 266.14 g/mol. Its IUPAC name is 5-(4-bromophenyl)-1-methyl-3-methylidenepyrrolidin-2-one.

Molecular Properties

Compound Name5-(4-bromophenyl)-1-methyl-3-methylidenepyrrolidin-2-one
PubChem CID44585323
Molecular FormulaC12H12BrNO
Molecular Weight266.14 g/mol
Exact Mass265.01
IUPAC Name5-(4-bromophenyl)-1-methyl-3-methylidenepyrrolidin-2-one
SMILESC=C1CC(c2ccc(Br)cc2)N(C)C1=O
InChIInChI=1S/C12H12BrNO/c1-8-7-11(14(2)12(8)15)9-3-5-10(13)6-4-9/h3-6,11H,1,7H2,2H3
InChIKeyZLDWGTMFNDYPOX-UHFFFAOYSA-N
XLogP2.91
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.14
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-1-methyl-3-methylidenepyrrolidin-2-one?
The IUPAC name of 5-(4-bromophenyl)-1-methyl-3-methylidenepyrrolidin-2-one (CID 44585323) is 5-(4-bromophenyl)-1-methyl-3-methylidenepyrrolidin-2-one.
What is the SMILES notation for 5-(4-bromophenyl)-1-methyl-3-methylidenepyrrolidin-2-one?
The canonical SMILES for 5-(4-bromophenyl)-1-methyl-3-methylidenepyrrolidin-2-one is C=C1CC(c2ccc(Br)cc2)N(C)C1=O.
What is the InChIKey of 5-(4-bromophenyl)-1-methyl-3-methylidenepyrrolidin-2-one?
The InChIKey is ZLDWGTMFNDYPOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO/c1-8-7-11(14(2)12(8)15)9-3-5-10(13)6-4-9/h3-6,11H,1,7H2,2H3.
What are the key properties of 5-(4-bromophenyl)-1-methyl-3-methylidenepyrrolidin-2-one?
5-(4-bromophenyl)-1-methyl-3-methylidenepyrrolidin-2-one has a molecular weight of 266.14 g/mol, XLogP of 2.91, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-1-methyl-3-methylidenepyrrolidin-2-one is sourced from PubChem (CID 44585323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).