gallium tris((E)-3-bromoprop-2-enoate)

C9H6Br3GaO6 — CID 22604319

IUPACgallium tris((E)-3-bromoprop-2-enoate)
SMILESO=C([O-])/C=C/Br.O=C([O-])/C=C/Br.O=C([O-])/C=C/Br.[Ga+3]
InChIInChI=1S/3C3H3BrO2.Ga/c3*4-2-1-3(5)6;/h3*1-2H,(H,5,6);/q;;;+3/p-3/b3*2-1+;
InChIKeyLLAZXFBGCTXMFP-VRBCMZOBSA-K
MW519.58 g/mol
LogP-1.45
Rot. Bonds3

About gallium tris((E)-3-bromoprop-2-enoate)

gallium tris((E)-3-bromoprop-2-enoate) (PubChem CID 22604319) has the molecular formula C9H6Br3GaO6 and a molecular weight of 519.58 g/mol. Its IUPAC name is gallium tris((E)-3-bromoprop-2-enoate).

Molecular Properties

Compound Namegallium tris((E)-3-bromoprop-2-enoate)
PubChem CID22604319
Molecular FormulaC9H6Br3GaO6
Molecular Weight519.58 g/mol
Exact Mass515.70
IUPAC Namegallium tris((E)-3-bromoprop-2-enoate)
SMILESO=C([O-])/C=C/Br.O=C([O-])/C=C/Br.O=C([O-])/C=C/Br.[Ga+3]
InChIInChI=1S/3C3H3BrO2.Ga/c3*4-2-1-3(5)6;/h3*1-2H,(H,5,6);/q;;;+3/p-3/b3*2-1+;
InChIKeyLLAZXFBGCTXMFP-VRBCMZOBSA-K
XLogP-1.45
TPSA120.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.58
LogP ≤ 5-1.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze gallium tris((E)-3-bromoprop-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

Related Compounds

(Z)-3-bromoprop-2-enoate
CID 86306369
(E)-but-2-enedioate
CID 5460307
dicalcium bis((Z)-but-2-enedioate)
CID 160931000
but-2-enedioate;manganese(2+)
CID 57354505
disodium;(Z)-but-2-enedioate
CID 6364608
bis((Z)-but-2-enedioate);copper
CID 172736667
beryllium (Z)-but-2-enedioate
CID 140577680
disodium;(2,3-13C2)but-2-enedioate
CID 118797082
tris((E)-but-2-enedioate);bis(ytterbium(3+))
CID 158085240
dizinc bis(but-2-enedioate)
CID 173264948
tris((Z)-but-2-enedioate);bis(cobalt(3+))
CID 158794595
tris((Z)-but-2-enedioate);neodymium
CID 139595444

Frequently Asked Questions

What is the IUPAC name of gallium tris((E)-3-bromoprop-2-enoate)?
The IUPAC name of gallium tris((E)-3-bromoprop-2-enoate) (CID 22604319) is gallium tris((E)-3-bromoprop-2-enoate).
What is the SMILES notation for gallium tris((E)-3-bromoprop-2-enoate)?
The canonical SMILES for gallium tris((E)-3-bromoprop-2-enoate) is O=C([O-])/C=C/Br.O=C([O-])/C=C/Br.O=C([O-])/C=C/Br.[Ga+3].
What is the InChIKey of gallium tris((E)-3-bromoprop-2-enoate)?
The InChIKey is LLAZXFBGCTXMFP-VRBCMZOBSA-K. The full InChI is InChI=1S/3C3H3BrO2.Ga/c3*4-2-1-3(5)6;/h3*1-2H,(H,5,6);/q;;;+3/p-3/b3*2-1+;.
What are the key properties of gallium tris((E)-3-bromoprop-2-enoate)?
gallium tris((E)-3-bromoprop-2-enoate) has a molecular weight of 519.58 g/mol, XLogP of -1.45, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for gallium tris((E)-3-bromoprop-2-enoate) is sourced from PubChem (CID 22604319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).