3,3-dibromo-2-(tribromomethyl)prop-2-enoic acid

C4HBr5O2 — CID 87356203

IUPAC3,3-dibromo-2-(tribromomethyl)prop-2-enoic acid
SMILESO=C(O)C(=C(Br)Br)C(Br)(Br)Br
InChIInChI=1S/C4HBr5O2/c5-2(6)1(3(10)11)4(7,8)9/h(H,10,11)
InChIKeyJHSMLOUGRXFENP-UHFFFAOYSA-N
MW480.57 g/mol
LogP3.91
Rot. Bonds1

About 3,3-dibromo-2-(tribromomethyl)prop-2-enoic acid

3,3-dibromo-2-(tribromomethyl)prop-2-enoic acid (PubChem CID 87356203) has the molecular formula C4HBr5O2 and a molecular weight of 480.57 g/mol. Its IUPAC name is 3,3-dibromo-2-(tribromomethyl)prop-2-enoic acid.

Molecular Properties

Compound Name3,3-dibromo-2-(tribromomethyl)prop-2-enoic acid
PubChem CID87356203
Molecular FormulaC4HBr5O2
Molecular Weight480.57 g/mol
Exact Mass475.59
IUPAC Name3,3-dibromo-2-(tribromomethyl)prop-2-enoic acid
SMILESO=C(O)C(=C(Br)Br)C(Br)(Br)Br
InChIInChI=1S/C4HBr5O2/c5-2(6)1(3(10)11)4(7,8)9/h(H,10,11)
InChIKeyJHSMLOUGRXFENP-UHFFFAOYSA-N
XLogP3.91
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-dibromo-2-(tribromomethyl)prop-2-enoic acid?
The IUPAC name of 3,3-dibromo-2-(tribromomethyl)prop-2-enoic acid (CID 87356203) is 3,3-dibromo-2-(tribromomethyl)prop-2-enoic acid.
What is the SMILES notation for 3,3-dibromo-2-(tribromomethyl)prop-2-enoic acid?
The canonical SMILES for 3,3-dibromo-2-(tribromomethyl)prop-2-enoic acid is O=C(O)C(=C(Br)Br)C(Br)(Br)Br.
What is the InChIKey of 3,3-dibromo-2-(tribromomethyl)prop-2-enoic acid?
The InChIKey is JHSMLOUGRXFENP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4HBr5O2/c5-2(6)1(3(10)11)4(7,8)9/h(H,10,11).
What are the key properties of 3,3-dibromo-2-(tribromomethyl)prop-2-enoic acid?
3,3-dibromo-2-(tribromomethyl)prop-2-enoic acid has a molecular weight of 480.57 g/mol, XLogP of 3.91, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dibromo-2-(tribromomethyl)prop-2-enoic acid is sourced from PubChem (CID 87356203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).