prop-2-enoic acid;2,3,4,5-tetrabromophenol

C9H6Br4O3 — CID 87244737

IUPACprop-2-enoic acid;2,3,4,5-tetrabromophenol
SMILESC=CC(=O)O.Oc1cc(Br)c(Br)c(Br)c1Br
InChIInChI=1S/C6H2Br4O.C3H4O2/c7-2-1-3(11)5(9)6(10)4(2)8;1-2-3(4)5/h1,11H;2H,1H2,(H,4,5)
InChIKeySQIMJVSIEYFZOE-UHFFFAOYSA-N
MW481.76 g/mol
LogP4.70
Rot. Bonds1

About prop-2-enoic acid;2,3,4,5-tetrabromophenol

prop-2-enoic acid;2,3,4,5-tetrabromophenol (PubChem CID 87244737) has the molecular formula C9H6Br4O3 and a molecular weight of 481.76 g/mol. Its IUPAC name is prop-2-enoic acid;2,3,4,5-tetrabromophenol.

Molecular Properties

Compound Nameprop-2-enoic acid;2,3,4,5-tetrabromophenol
PubChem CID87244737
Molecular FormulaC9H6Br4O3
Molecular Weight481.76 g/mol
Exact Mass477.71
IUPAC Nameprop-2-enoic acid;2,3,4,5-tetrabromophenol
SMILESC=CC(=O)O.Oc1cc(Br)c(Br)c(Br)c1Br
InChIInChI=1S/C6H2Br4O.C3H4O2/c7-2-1-3(11)5(9)6(10)4(2)8;1-2-3(4)5/h1,11H;2H,1H2,(H,4,5)
InChIKeySQIMJVSIEYFZOE-UHFFFAOYSA-N
XLogP4.70
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.76
LogP ≤ 54.70
H-Bond Donors ≤ 52
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'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enoic acid;2,3,4,5-tetrabromophenol?
The IUPAC name of prop-2-enoic acid;2,3,4,5-tetrabromophenol (CID 87244737) is prop-2-enoic acid;2,3,4,5-tetrabromophenol.
What is the SMILES notation for prop-2-enoic acid;2,3,4,5-tetrabromophenol?
The canonical SMILES for prop-2-enoic acid;2,3,4,5-tetrabromophenol is C=CC(=O)O.Oc1cc(Br)c(Br)c(Br)c1Br.
What is the InChIKey of prop-2-enoic acid;2,3,4,5-tetrabromophenol?
The InChIKey is SQIMJVSIEYFZOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2Br4O.C3H4O2/c7-2-1-3(11)5(9)6(10)4(2)8;1-2-3(4)5/h1,11H;2H,1H2,(H,4,5).
What are the key properties of prop-2-enoic acid;2,3,4,5-tetrabromophenol?
prop-2-enoic acid;2,3,4,5-tetrabromophenol has a molecular weight of 481.76 g/mol, XLogP of 4.70, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enoic acid;2,3,4,5-tetrabromophenol is sourced from PubChem (CID 87244737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).