methyl (Z)-2-bromobut-2-enoate

C5H7BrO2 — CID 6372571

IUPACmethyl (Z)-2-bromobut-2-enoate
SMILESC/C=C(\Br)C(=O)OC
InChIInChI=1S/C5H7BrO2/c1-3-4(6)5(7)8-2/h3H,1-2H3/b4-3-
InChIKeyDMKWWKUPZZAUQL-ARJAWSKDSA-N
MW179.01 g/mol
LogP1.46
Rot. Bonds1

About methyl (Z)-2-bromobut-2-enoate

methyl (Z)-2-bromobut-2-enoate (PubChem CID 6372571) has the molecular formula C5H7BrO2 and a molecular weight of 179.01 g/mol. Its IUPAC name is methyl (Z)-2-bromobut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-bromobut-2-enoate
PubChem CID6372571
Molecular FormulaC5H7BrO2
Molecular Weight179.01 g/mol
Exact Mass177.96
IUPAC Namemethyl (Z)-2-bromobut-2-enoate
SMILESC/C=C(\Br)C(=O)OC
InChIInChI=1S/C5H7BrO2/c1-3-4(6)5(7)8-2/h3H,1-2H3/b4-3-
InChIKeyDMKWWKUPZZAUQL-ARJAWSKDSA-N
XLogP1.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.01
LogP ≤ 51.46
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 (Z)-2-bromobut-2-enoate?
The IUPAC name of methyl (Z)-2-bromobut-2-enoate (CID 6372571) is methyl (Z)-2-bromobut-2-enoate.
What is the SMILES notation for methyl (Z)-2-bromobut-2-enoate?
The canonical SMILES for methyl (Z)-2-bromobut-2-enoate is C/C=C(\Br)C(=O)OC.
What is the InChIKey of methyl (Z)-2-bromobut-2-enoate?
The InChIKey is DMKWWKUPZZAUQL-ARJAWSKDSA-N. The full InChI is InChI=1S/C5H7BrO2/c1-3-4(6)5(7)8-2/h3H,1-2H3/b4-3-.
What are the key properties of methyl (Z)-2-bromobut-2-enoate?
methyl (Z)-2-bromobut-2-enoate has a molecular weight of 179.01 g/mol, XLogP of 1.46, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-bromobut-2-enoate is sourced from PubChem (CID 6372571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).