methyl 3,3-dibromo-2-(bromomethyl)prop-2-enoate

C5H5Br3O2 — CID 175460698

IUPACmethyl 3,3-dibromo-2-(bromomethyl)prop-2-enoate
SMILESCOC(=O)C(CBr)=C(Br)Br
InChIInChI=1S/C5H5Br3O2/c1-10-5(9)3(2-6)4(7)8/h2H2,1H3
InChIKeyKOYZKHFSBKLKEM-UHFFFAOYSA-N
MW336.81 g/mol
LogP2.56
Rot. Bonds2

About methyl 3,3-dibromo-2-(bromomethyl)prop-2-enoate

methyl 3,3-dibromo-2-(bromomethyl)prop-2-enoate (PubChem CID 175460698) has the molecular formula C5H5Br3O2 and a molecular weight of 336.81 g/mol. Its IUPAC name is methyl 3,3-dibromo-2-(bromomethyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 3,3-dibromo-2-(bromomethyl)prop-2-enoate
PubChem CID175460698
Molecular FormulaC5H5Br3O2
Molecular Weight336.81 g/mol
Exact Mass333.78
IUPAC Namemethyl 3,3-dibromo-2-(bromomethyl)prop-2-enoate
SMILESCOC(=O)C(CBr)=C(Br)Br
InChIInChI=1S/C5H5Br3O2/c1-10-5(9)3(2-6)4(7)8/h2H2,1H3
InChIKeyKOYZKHFSBKLKEM-UHFFFAOYSA-N
XLogP2.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.81
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl (Z)-2-bromobut-2-enoate
CID 6372571
dimethyl oxalate
CID 11120
methyl 2-bromoacetate
CID 10487067
dimethyl 2,3-dipropylbut-2-enedioate
CID 86118404
dimethyl oxalate;hydrochloride
CID 172754902
dimethyl 2-(bromomethyl)but-2-enedioate
CID 54512079
3-methoxycarbonyl-4-methylpent-3-enoic acid
CID 10977723
ethane;methyl 2-oxopropanoate
CID 142946473
ethane;2-methoxy-2-oxoacetic acid
CID 175061457
methyl 3,3-dibromo-2-(dichloromethyl)prop-2-enoate
CID 139704866
methyl (E)-2-bromo-4-methylpent-2-enoate
CID 102238346
methyl (E)-3-chloro-2-methylprop-2-enoate
CID 12586999

Frequently Asked Questions

What is the IUPAC name of methyl 3,3-dibromo-2-(bromomethyl)prop-2-enoate?
The IUPAC name of methyl 3,3-dibromo-2-(bromomethyl)prop-2-enoate (CID 175460698) is methyl 3,3-dibromo-2-(bromomethyl)prop-2-enoate.
What is the SMILES notation for methyl 3,3-dibromo-2-(bromomethyl)prop-2-enoate?
The canonical SMILES for methyl 3,3-dibromo-2-(bromomethyl)prop-2-enoate is COC(=O)C(CBr)=C(Br)Br.
What is the InChIKey of methyl 3,3-dibromo-2-(bromomethyl)prop-2-enoate?
The InChIKey is KOYZKHFSBKLKEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5Br3O2/c1-10-5(9)3(2-6)4(7)8/h2H2,1H3.
What are the key properties of methyl 3,3-dibromo-2-(bromomethyl)prop-2-enoate?
methyl 3,3-dibromo-2-(bromomethyl)prop-2-enoate has a molecular weight of 336.81 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3-dibromo-2-(bromomethyl)prop-2-enoate is sourced from PubChem (CID 175460698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).