(2,3,4,5,6-pentabromophenyl) prop-2-enoate

C9H3Br5O2 — CID 3465231

IUPAC(2,3,4,5,6-pentabromophenyl) prop-2-enoate
SMILESC=CC(=O)Oc1c(Br)c(Br)c(Br)c(Br)c1Br
InChIInChI=1S/C9H3Br5O2/c1-2-3(15)16-9-7(13)5(11)4(10)6(12)8(9)14/h2H,1H2
InChIKeyBKKVYNMMVYEBGR-UHFFFAOYSA-N
MW542.64 g/mol
LogP5.59
Rot. Bonds2

About (2,3,4,5,6-pentabromophenyl) prop-2-enoate

(2,3,4,5,6-pentabromophenyl) prop-2-enoate (PubChem CID 3465231) has the molecular formula C9H3Br5O2 and a molecular weight of 542.64 g/mol. Its IUPAC name is (2,3,4,5,6-pentabromophenyl) prop-2-enoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentabromophenyl) prop-2-enoate
PubChem CID3465231
Molecular FormulaC9H3Br5O2
Molecular Weight542.64 g/mol
Exact Mass537.60
IUPAC Name(2,3,4,5,6-pentabromophenyl) prop-2-enoate
SMILESC=CC(=O)Oc1c(Br)c(Br)c(Br)c(Br)c1Br
InChIInChI=1S/C9H3Br5O2/c1-2-3(15)16-9-7(13)5(11)4(10)6(12)8(9)14/h2H,1H2
InChIKeyBKKVYNMMVYEBGR-UHFFFAOYSA-N
XLogP5.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.64
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (2,3,4,5,6-pentabromophenyl) prop-2-enoate 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 (2,3,4,5,6-pentabromophenyl) prop-2-enoate?
The IUPAC name of (2,3,4,5,6-pentabromophenyl) prop-2-enoate (CID 3465231) is (2,3,4,5,6-pentabromophenyl) prop-2-enoate.
What is the SMILES notation for (2,3,4,5,6-pentabromophenyl) prop-2-enoate?
The canonical SMILES for (2,3,4,5,6-pentabromophenyl) prop-2-enoate is C=CC(=O)Oc1c(Br)c(Br)c(Br)c(Br)c1Br.
What is the InChIKey of (2,3,4,5,6-pentabromophenyl) prop-2-enoate?
The InChIKey is BKKVYNMMVYEBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3Br5O2/c1-2-3(15)16-9-7(13)5(11)4(10)6(12)8(9)14/h2H,1H2.
What are the key properties of (2,3,4,5,6-pentabromophenyl) prop-2-enoate?
(2,3,4,5,6-pentabromophenyl) prop-2-enoate has a molecular weight of 542.64 g/mol, XLogP of 5.59, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentabromophenyl) prop-2-enoate is sourced from PubChem (CID 3465231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).