methyl (Z)-2-bromo-4-oxopent-2-enoate

C6H7BrO3 — CID 5476361

IUPACmethyl (Z)-2-bromo-4-oxopent-2-enoate
SMILESCOC(=O)/C(Br)=C/C(C)=O
InChIInChI=1S/C6H7BrO3/c1-4(8)3-5(7)6(9)10-2/h3H,1-2H3/b5-3-
InChIKeyIUVNVBLAKPGUES-HYXAFXHYSA-N
MW207.02 g/mol
LogP1.03
Rot. Bonds2

About methyl (Z)-2-bromo-4-oxopent-2-enoate

methyl (Z)-2-bromo-4-oxopent-2-enoate (PubChem CID 5476361) has the molecular formula C6H7BrO3 and a molecular weight of 207.02 g/mol. Its IUPAC name is methyl (Z)-2-bromo-4-oxopent-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-bromo-4-oxopent-2-enoate
PubChem CID5476361
Molecular FormulaC6H7BrO3
Molecular Weight207.02 g/mol
Exact Mass205.96
IUPAC Namemethyl (Z)-2-bromo-4-oxopent-2-enoate
SMILESCOC(=O)/C(Br)=C/C(C)=O
InChIInChI=1S/C6H7BrO3/c1-4(8)3-5(7)6(9)10-2/h3H,1-2H3/b5-3-
InChIKeyIUVNVBLAKPGUES-HYXAFXHYSA-N
XLogP1.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.02
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (Z)-2-bromo-4-oxopent-2-enoate?
The IUPAC name of methyl (Z)-2-bromo-4-oxopent-2-enoate (CID 5476361) is methyl (Z)-2-bromo-4-oxopent-2-enoate.
What is the SMILES notation for methyl (Z)-2-bromo-4-oxopent-2-enoate?
The canonical SMILES for methyl (Z)-2-bromo-4-oxopent-2-enoate is COC(=O)/C(Br)=C/C(C)=O.
What is the InChIKey of methyl (Z)-2-bromo-4-oxopent-2-enoate?
The InChIKey is IUVNVBLAKPGUES-HYXAFXHYSA-N. The full InChI is InChI=1S/C6H7BrO3/c1-4(8)3-5(7)6(9)10-2/h3H,1-2H3/b5-3-.
What are the key properties of methyl (Z)-2-bromo-4-oxopent-2-enoate?
methyl (Z)-2-bromo-4-oxopent-2-enoate has a molecular weight of 207.02 g/mol, XLogP of 1.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-bromo-4-oxopent-2-enoate is sourced from PubChem (CID 5476361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).