2,3,4,5,6-pentabromophenol;prop-2-enoic acid

C9H5Br5O3 — CID 175040485

IUPAC2,3,4,5,6-pentabromophenol;prop-2-enoic acid
SMILESC=CC(=O)O.Oc1c(Br)c(Br)c(Br)c(Br)c1Br
InChIInChI=1S/C6HBr5O.C3H4O2/c7-1-2(8)4(10)6(12)5(11)3(1)9;1-2-3(4)5/h12H;2H,1H2,(H,4,5)
InChIKeyJKPUKJFTSWIFLP-UHFFFAOYSA-N
MW560.66 g/mol
LogP5.46
Rot. Bonds1

About 2,3,4,5,6-pentabromophenol;prop-2-enoic acid

2,3,4,5,6-pentabromophenol;prop-2-enoic acid (PubChem CID 175040485) has the molecular formula C9H5Br5O3 and a molecular weight of 560.66 g/mol. Its IUPAC name is 2,3,4,5,6-pentabromophenol;prop-2-enoic acid.

Molecular Properties

Compound Name2,3,4,5,6-pentabromophenol;prop-2-enoic acid
PubChem CID175040485
Molecular FormulaC9H5Br5O3
Molecular Weight560.66 g/mol
Exact Mass555.62
IUPAC Name2,3,4,5,6-pentabromophenol;prop-2-enoic acid
SMILESC=CC(=O)O.Oc1c(Br)c(Br)c(Br)c(Br)c1Br
InChIInChI=1S/C6HBr5O.C3H4O2/c7-1-2(8)4(10)6(12)5(11)3(1)9;1-2-3(4)5/h12H;2H,1H2,(H,4,5)
InChIKeyJKPUKJFTSWIFLP-UHFFFAOYSA-N
XLogP5.46
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.66
LogP ≤ 55.46
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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Related Compounds

prop-2-enoic acid;2,3,4,5-tetrabromophenol
CID 87244737
prop-2-enoic acid;hydrochloride
CID 22354205
Acrylic acid potassium salt
CID 87124626
iron(2+);prop-2-enoic acid
CID 10290804
CID 87061462
CID 87061462
cerium;bis(prop-2-enoic acid)
CID 169316659
bis(prop-2-enoic acid);hydrochloride
CID 88811054
azane;prop-2-enoic acid
CID 173158019
prop-2-enoic acid;hexahydrate
CID 172682107
lutetium;tris(prop-2-enoic acid)
CID 168865611
prop-2-enoic acid;pentahydrobromide
CID 172798031
methanol;prop-2-enoic acid
CID 159043362

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentabromophenol;prop-2-enoic acid?
The IUPAC name of 2,3,4,5,6-pentabromophenol;prop-2-enoic acid (CID 175040485) is 2,3,4,5,6-pentabromophenol;prop-2-enoic acid.
What is the SMILES notation for 2,3,4,5,6-pentabromophenol;prop-2-enoic acid?
The canonical SMILES for 2,3,4,5,6-pentabromophenol;prop-2-enoic acid is C=CC(=O)O.Oc1c(Br)c(Br)c(Br)c(Br)c1Br.
What is the InChIKey of 2,3,4,5,6-pentabromophenol;prop-2-enoic acid?
The InChIKey is JKPUKJFTSWIFLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6HBr5O.C3H4O2/c7-1-2(8)4(10)6(12)5(11)3(1)9;1-2-3(4)5/h12H;2H,1H2,(H,4,5).
What are the key properties of 2,3,4,5,6-pentabromophenol;prop-2-enoic acid?
2,3,4,5,6-pentabromophenol;prop-2-enoic acid has a molecular weight of 560.66 g/mol, XLogP of 5.46, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentabromophenol;prop-2-enoic acid is sourced from PubChem (CID 175040485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).