3-amino-2-bromo-5-ethenyl-5-hydroxycyclopent-2-en-1-one

C7H8BrNO2 — CID 76764632

IUPAC3-amino-2-bromo-5-ethenyl-5-hydroxycyclopent-2-en-1-one
SMILESC=CC1(O)CC(N)=C(Br)C1=O
InChIInChI=1S/C7H8BrNO2/c1-2-7(11)3-4(9)5(8)6(7)10/h2,11H,1,3,9H2
InChIKeyTXDWSEOGINGPSP-UHFFFAOYSA-N
MW218.05 g/mol
LogP0.44
Rot. Bonds1

About 3-amino-2-bromo-5-ethenyl-5-hydroxycyclopent-2-en-1-one

3-amino-2-bromo-5-ethenyl-5-hydroxycyclopent-2-en-1-one (PubChem CID 76764632) has the molecular formula C7H8BrNO2 and a molecular weight of 218.05 g/mol. Its IUPAC name is 3-amino-2-bromo-5-ethenyl-5-hydroxycyclopent-2-en-1-one.

Molecular Properties

Compound Name3-amino-2-bromo-5-ethenyl-5-hydroxycyclopent-2-en-1-one
PubChem CID76764632
Molecular FormulaC7H8BrNO2
Molecular Weight218.05 g/mol
Exact Mass216.97
IUPAC Name3-amino-2-bromo-5-ethenyl-5-hydroxycyclopent-2-en-1-one
SMILESC=CC1(O)CC(N)=C(Br)C1=O
InChIInChI=1S/C7H8BrNO2/c1-2-7(11)3-4(9)5(8)6(7)10/h2,11H,1,3,9H2
InChIKeyTXDWSEOGINGPSP-UHFFFAOYSA-N
XLogP0.44
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.05
LogP ≤ 50.44
H-Bond Donors ≤ 52
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 3-amino-2-bromo-5-ethenyl-5-hydroxycyclopent-2-en-1-one 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 3-amino-2-bromo-5-ethenyl-5-hydroxycyclopent-2-en-1-one?
The IUPAC name of 3-amino-2-bromo-5-ethenyl-5-hydroxycyclopent-2-en-1-one (CID 76764632) is 3-amino-2-bromo-5-ethenyl-5-hydroxycyclopent-2-en-1-one.
What is the SMILES notation for 3-amino-2-bromo-5-ethenyl-5-hydroxycyclopent-2-en-1-one?
The canonical SMILES for 3-amino-2-bromo-5-ethenyl-5-hydroxycyclopent-2-en-1-one is C=CC1(O)CC(N)=C(Br)C1=O.
What is the InChIKey of 3-amino-2-bromo-5-ethenyl-5-hydroxycyclopent-2-en-1-one?
The InChIKey is TXDWSEOGINGPSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrNO2/c1-2-7(11)3-4(9)5(8)6(7)10/h2,11H,1,3,9H2.
What are the key properties of 3-amino-2-bromo-5-ethenyl-5-hydroxycyclopent-2-en-1-one?
3-amino-2-bromo-5-ethenyl-5-hydroxycyclopent-2-en-1-one has a molecular weight of 218.05 g/mol, XLogP of 0.44, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-bromo-5-ethenyl-5-hydroxycyclopent-2-en-1-one is sourced from PubChem (CID 76764632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).