methyl 2-[3-bromo-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate

C13H17BrO3 — CID 44562650

IUPACmethyl 2-[3-bromo-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate
SMILESCC/C=C\CC1C(=O)C(Br)=CC1CC(=O)OC
InChIInChI=1S/C13H17BrO3/c1-3-4-5-6-10-9(8-12(15)17-2)7-11(14)13(10)16/h4-5,7,9-10H,3,6,8H2,1-2H3/b5-4-
InChIKeyAVQMWEPSSQERIV-PLNGDYQASA-N
MW301.18 g/mol
LogP3.00
Rot. Bonds5

About methyl 2-[3-bromo-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate

methyl 2-[3-bromo-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate (PubChem CID 44562650) has the molecular formula C13H17BrO3 and a molecular weight of 301.18 g/mol. Its IUPAC name is methyl 2-[3-bromo-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-bromo-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate
PubChem CID44562650
Molecular FormulaC13H17BrO3
Molecular Weight301.18 g/mol
Exact Mass300.04
IUPAC Namemethyl 2-[3-bromo-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate
SMILESCC/C=C\CC1C(=O)C(Br)=CC1CC(=O)OC
InChIInChI=1S/C13H17BrO3/c1-3-4-5-6-10-9(8-12(15)17-2)7-11(14)13(10)16/h4-5,7,9-10H,3,6,8H2,1-2H3/b5-4-
InChIKeyAVQMWEPSSQERIV-PLNGDYQASA-N
XLogP3.00
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 2-[3-bromo-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-bromo-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate?
The IUPAC name of methyl 2-[3-bromo-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate (CID 44562650) is methyl 2-[3-bromo-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate.
What is the SMILES notation for methyl 2-[3-bromo-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate?
The canonical SMILES for methyl 2-[3-bromo-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate is CC/C=C\CC1C(=O)C(Br)=CC1CC(=O)OC.
What is the InChIKey of methyl 2-[3-bromo-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate?
The InChIKey is AVQMWEPSSQERIV-PLNGDYQASA-N. The full InChI is InChI=1S/C13H17BrO3/c1-3-4-5-6-10-9(8-12(15)17-2)7-11(14)13(10)16/h4-5,7,9-10H,3,6,8H2,1-2H3/b5-4-.
What are the key properties of methyl 2-[3-bromo-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate?
methyl 2-[3-bromo-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate has a molecular weight of 301.18 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-bromo-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate is sourced from PubChem (CID 44562650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).