methyl 3-(bromomethyl)but-3-enoate

C6H9BrO2 — CID 46201260

IUPACmethyl 3-(bromomethyl)but-3-enoate
SMILESC=C(CBr)CC(=O)OC
InChIInChI=1S/C6H9BrO2/c1-5(4-7)3-6(8)9-2/h1,3-4H2,2H3
InChIKeyBOTARJFFORNWNZ-UHFFFAOYSA-N
MW193.04 g/mol
LogP1.50
Rot. Bonds3

About methyl 3-(bromomethyl)but-3-enoate

methyl 3-(bromomethyl)but-3-enoate (PubChem CID 46201260) has the molecular formula C6H9BrO2 and a molecular weight of 193.04 g/mol. Its IUPAC name is methyl 3-(bromomethyl)but-3-enoate.

Molecular Properties

Compound Namemethyl 3-(bromomethyl)but-3-enoate
PubChem CID46201260
Molecular FormulaC6H9BrO2
Molecular Weight193.04 g/mol
Exact Mass191.98
IUPAC Namemethyl 3-(bromomethyl)but-3-enoate
SMILESC=C(CBr)CC(=O)OC
InChIInChI=1S/C6H9BrO2/c1-5(4-7)3-6(8)9-2/h1,3-4H2,2H3
InChIKeyBOTARJFFORNWNZ-UHFFFAOYSA-N
XLogP1.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.04
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-bromoacetate
CID 10487067
methyl 6-methoxy-3-methylidenehexanoate
CID 117268184
CID 87726616
CID 87726616
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CID 91567189
methyl 3-oxo-4-trimethylsilylpent-4-enoate
CID 71714425
methyl 4-methyl-3-methylidenepent-4-enoate
CID 89146578
methyl 3-(oxolan-2-ylmethyl)but-3-enoate
CID 117268632
2-(bromomethyl)-3-methoxyprop-1-ene
CID 58060002
dimethyl 5-methylidenenonanedioate
CID 121012075
λ2-plumbane;4-methoxy-2-methylidene-4-oxobutanoic acid
CID 173454625
methyl 4,4-dimethyl-3-methylidenepentanoate
CID 86181617
methyl 6-chloro-7-methyl-3-methylideneoct-7-enoate
CID 71403970

Frequently Asked Questions

What is the IUPAC name of methyl 3-(bromomethyl)but-3-enoate?
The IUPAC name of methyl 3-(bromomethyl)but-3-enoate (CID 46201260) is methyl 3-(bromomethyl)but-3-enoate.
What is the SMILES notation for methyl 3-(bromomethyl)but-3-enoate?
The canonical SMILES for methyl 3-(bromomethyl)but-3-enoate is C=C(CBr)CC(=O)OC.
What is the InChIKey of methyl 3-(bromomethyl)but-3-enoate?
The InChIKey is BOTARJFFORNWNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9BrO2/c1-5(4-7)3-6(8)9-2/h1,3-4H2,2H3.
What are the key properties of methyl 3-(bromomethyl)but-3-enoate?
methyl 3-(bromomethyl)but-3-enoate has a molecular weight of 193.04 g/mol, XLogP of 1.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(bromomethyl)but-3-enoate is sourced from PubChem (CID 46201260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).