methyl (E)-3-[4-(2-bromoethyl)phenyl]prop-2-enoate

C12H13BrO2 — CID 174680836

IUPACmethyl (E)-3-[4-(2-bromoethyl)phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(CCBr)cc1
InChIInChI=1S/C12H13BrO2/c1-15-12(14)7-6-10-2-4-11(5-3-10)8-9-13/h2-7H,8-9H2,1H3/b7-6+
InChIKeyGGPZMGMGGMHJEA-VOTSOKGWSA-N
MW269.14 g/mol
LogP2.81
Rot. Bonds4

About methyl (E)-3-[4-(2-bromoethyl)phenyl]prop-2-enoate

methyl (E)-3-[4-(2-bromoethyl)phenyl]prop-2-enoate (PubChem CID 174680836) has the molecular formula C12H13BrO2 and a molecular weight of 269.14 g/mol. Its IUPAC name is methyl (E)-3-[4-(2-bromoethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-(2-bromoethyl)phenyl]prop-2-enoate
PubChem CID174680836
Molecular FormulaC12H13BrO2
Molecular Weight269.14 g/mol
Exact Mass268.01
IUPAC Namemethyl (E)-3-[4-(2-bromoethyl)phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(CCBr)cc1
InChIInChI=1S/C12H13BrO2/c1-15-12(14)7-6-10-2-4-11(5-3-10)8-9-13/h2-7H,8-9H2,1H3/b7-6+
InChIKeyGGPZMGMGGMHJEA-VOTSOKGWSA-N
XLogP2.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.14
LogP ≤ 52.81
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 (E)-3-[4-(2-oxoethyl)phenyl]prop-2-enoate
CID 10465506
methyl (E)-3-[4-(iodomethyl)phenyl]prop-2-enoate
CID 121222493
methyl (E)-3-(4-formylphenyl)prop-2-enoate
CID 11008713
methyl (E)-3-[4-(4-pentylphenyl)phenyl]prop-2-enoate
CID 21182474
methyl 3-(4-bromophenyl)prop-2-enoate
CID 816773
methyl 3-[4-(2-methylpropyl)phenyl]prop-2-enoate
CID 139892632
methyl (E)-3-[4-(3-bromopropoxy)phenyl]prop-2-enoate
CID 70495691
methyl (E)-3-[4-(4-heptylphenyl)phenyl]prop-2-enoate
CID 21182316
methyl (E)-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]prop-2-enoate
CID 141484456
methyl (E)-3-[4-(isocyanomethyl)phenyl]prop-2-enoate
CID 20667127
methyl 3-[4-(2-phenylethenyl)phenyl]prop-2-enoate
CID 622059
methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 641297

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-(2-bromoethyl)phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4-(2-bromoethyl)phenyl]prop-2-enoate (CID 174680836) is methyl (E)-3-[4-(2-bromoethyl)phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-(2-bromoethyl)phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-(2-bromoethyl)phenyl]prop-2-enoate is COC(=O)/C=C/c1ccc(CCBr)cc1.
What is the InChIKey of methyl (E)-3-[4-(2-bromoethyl)phenyl]prop-2-enoate?
The InChIKey is GGPZMGMGGMHJEA-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H13BrO2/c1-15-12(14)7-6-10-2-4-11(5-3-10)8-9-13/h2-7H,8-9H2,1H3/b7-6+.
What are the key properties of methyl (E)-3-[4-(2-bromoethyl)phenyl]prop-2-enoate?
methyl (E)-3-[4-(2-bromoethyl)phenyl]prop-2-enoate has a molecular weight of 269.14 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-(2-bromoethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 174680836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).