methyl 2,3,3-tribromoprop-2-enoate

C4H3Br3O2 — CID 101282067

IUPACmethyl 2,3,3-tribromoprop-2-enoate
SMILESCOC(=O)C(Br)=C(Br)Br
InChIInChI=1S/C4H3Br3O2/c1-9-4(8)2(5)3(6)7/h1H3
InChIKeyAUWKIAHRPCYQGN-UHFFFAOYSA-N
MW322.78 g/mol
LogP2.51
Rot. Bonds1

About methyl 2,3,3-tribromoprop-2-enoate

methyl 2,3,3-tribromoprop-2-enoate (PubChem CID 101282067) has the molecular formula C4H3Br3O2 and a molecular weight of 322.78 g/mol. Its IUPAC name is methyl 2,3,3-tribromoprop-2-enoate.

Molecular Properties

Compound Namemethyl 2,3,3-tribromoprop-2-enoate
PubChem CID101282067
Molecular FormulaC4H3Br3O2
Molecular Weight322.78 g/mol
Exact Mass319.77
IUPAC Namemethyl 2,3,3-tribromoprop-2-enoate
SMILESCOC(=O)C(Br)=C(Br)Br
InChIInChI=1S/C4H3Br3O2/c1-9-4(8)2(5)3(6)7/h1H3
InChIKeyAUWKIAHRPCYQGN-UHFFFAOYSA-N
XLogP2.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.78
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2,3,3-tribromoprop-2-enoate?
The IUPAC name of methyl 2,3,3-tribromoprop-2-enoate (CID 101282067) is methyl 2,3,3-tribromoprop-2-enoate.
What is the SMILES notation for methyl 2,3,3-tribromoprop-2-enoate?
The canonical SMILES for methyl 2,3,3-tribromoprop-2-enoate is COC(=O)C(Br)=C(Br)Br.
What is the InChIKey of methyl 2,3,3-tribromoprop-2-enoate?
The InChIKey is AUWKIAHRPCYQGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3Br3O2/c1-9-4(8)2(5)3(6)7/h1H3.
What are the key properties of methyl 2,3,3-tribromoprop-2-enoate?
methyl 2,3,3-tribromoprop-2-enoate has a molecular weight of 322.78 g/mol, XLogP of 2.51, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3,3-tribromoprop-2-enoate is sourced from PubChem (CID 101282067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).