(3Z)-1-benzyl-3-(1-bromobutylidene)-4-ethenylpyrrolidin-2-one

C17H20BrNO — CID 11067604

IUPAC(3Z)-1-benzyl-3-(1-bromobutylidene)-4-ethenylpyrrolidin-2-one
SMILESC=CC1CN(Cc2ccccc2)C(=O)/C1=C(\Br)CCC
InChIInChI=1S/C17H20BrNO/c1-3-8-15(18)16-14(4-2)12-19(17(16)20)11-13-9-6-5-7-10-13/h4-7,9-10,14H,2-3,8,11-12H2,1H3/b16-15-
InChIKeyGNBJDKHRPQGNNV-NXVVXOECSA-N
MW334.26 g/mol
LogP4.28
Rot. Bonds5

About (3Z)-1-benzyl-3-(1-bromobutylidene)-4-ethenylpyrrolidin-2-one

(3Z)-1-benzyl-3-(1-bromobutylidene)-4-ethenylpyrrolidin-2-one (PubChem CID 11067604) has the molecular formula C17H20BrNO and a molecular weight of 334.26 g/mol. Its IUPAC name is (3Z)-1-benzyl-3-(1-bromobutylidene)-4-ethenylpyrrolidin-2-one.

Molecular Properties

Compound Name(3Z)-1-benzyl-3-(1-bromobutylidene)-4-ethenylpyrrolidin-2-one
PubChem CID11067604
Molecular FormulaC17H20BrNO
Molecular Weight334.26 g/mol
Exact Mass333.07
IUPAC Name(3Z)-1-benzyl-3-(1-bromobutylidene)-4-ethenylpyrrolidin-2-one
SMILESC=CC1CN(Cc2ccccc2)C(=O)/C1=C(\Br)CCC
InChIInChI=1S/C17H20BrNO/c1-3-8-15(18)16-14(4-2)12-19(17(16)20)11-13-9-6-5-7-10-13/h4-7,9-10,14H,2-3,8,11-12H2,1H3/b16-15-
InChIKeyGNBJDKHRPQGNNV-NXVVXOECSA-N
XLogP4.28
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.26
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z)-1-benzyl-3-(1-bromobutylidene)-4-ethenylpyrrolidin-2-one?
The IUPAC name of (3Z)-1-benzyl-3-(1-bromobutylidene)-4-ethenylpyrrolidin-2-one (CID 11067604) is (3Z)-1-benzyl-3-(1-bromobutylidene)-4-ethenylpyrrolidin-2-one.
What is the SMILES notation for (3Z)-1-benzyl-3-(1-bromobutylidene)-4-ethenylpyrrolidin-2-one?
The canonical SMILES for (3Z)-1-benzyl-3-(1-bromobutylidene)-4-ethenylpyrrolidin-2-one is C=CC1CN(Cc2ccccc2)C(=O)/C1=C(\Br)CCC.
What is the InChIKey of (3Z)-1-benzyl-3-(1-bromobutylidene)-4-ethenylpyrrolidin-2-one?
The InChIKey is GNBJDKHRPQGNNV-NXVVXOECSA-N. The full InChI is InChI=1S/C17H20BrNO/c1-3-8-15(18)16-14(4-2)12-19(17(16)20)11-13-9-6-5-7-10-13/h4-7,9-10,14H,2-3,8,11-12H2,1H3/b16-15-.
What are the key properties of (3Z)-1-benzyl-3-(1-bromobutylidene)-4-ethenylpyrrolidin-2-one?
(3Z)-1-benzyl-3-(1-bromobutylidene)-4-ethenylpyrrolidin-2-one has a molecular weight of 334.26 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1-benzyl-3-(1-bromobutylidene)-4-ethenylpyrrolidin-2-one is sourced from PubChem (CID 11067604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).