ethyl 3-[4-bromo-3-(cyanomethyl)phenyl]propanoate

C13H14BrNO2 — CID 134632657

IUPACethyl 3-[4-bromo-3-(cyanomethyl)phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(Br)c(CC#N)c1
InChIInChI=1S/C13H14BrNO2/c1-2-17-13(16)6-4-10-3-5-12(14)11(9-10)7-8-15/h3,5,9H,2,4,6-7H2,1H3
InChIKeyHMUFZVZQCBEMPQ-UHFFFAOYSA-N
MW296.16 g/mol
LogP3.01
Rot. Bonds5

About ethyl 3-[4-bromo-3-(cyanomethyl)phenyl]propanoate

ethyl 3-[4-bromo-3-(cyanomethyl)phenyl]propanoate (PubChem CID 134632657) has the molecular formula C13H14BrNO2 and a molecular weight of 296.16 g/mol. Its IUPAC name is ethyl 3-[4-bromo-3-(cyanomethyl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-bromo-3-(cyanomethyl)phenyl]propanoate
PubChem CID134632657
Molecular FormulaC13H14BrNO2
Molecular Weight296.16 g/mol
Exact Mass295.02
IUPAC Nameethyl 3-[4-bromo-3-(cyanomethyl)phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(Br)c(CC#N)c1
InChIInChI=1S/C13H14BrNO2/c1-2-17-13(16)6-4-10-3-5-12(14)11(9-10)7-8-15/h3,5,9H,2,4,6-7H2,1H3
InChIKeyHMUFZVZQCBEMPQ-UHFFFAOYSA-N
XLogP3.01
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.16
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-[4-bromo-3-(chloromethyl)phenyl]propanoate
CID 131612411
ethyl 3-[4-bromo-3-(difluoromethyl)phenyl]propanoate
CID 134632659
ethyl 3-(3-ethyl-4-methoxyphenyl)propanoate
CID 58566699
ethyl 2-(bromomethyl)-4-(3-ethoxy-3-oxopropyl)benzoate
CID 134649746
(E)-3-[2-bromo-5-(3-ethoxy-3-oxopropyl)phenyl]prop-2-enoic acid
CID 118994479
ethyl 3-[3-(3-ethoxy-3-oxopropyl)phenyl]propanoate
CID 69039070
ethyl 3-(2-bromo-5-methoxyphenyl)propanoate
CID 15662339
ethyl 2-(2-bromo-5-cyanophenyl)acetate
CID 134652096
ethyl 3-[2-(cyanomethyl)-3-methylphenyl]propanoate
CID 134614860
2-[2-(difluoromethyl)-5-(3-ethoxy-3-oxopropyl)phenyl]acetic acid
CID 118843149
ethyl 5-(3-bromopropyl)-2-(cyanomethyl)benzoate
CID 134641844
2-(2-bromo-5-methylphenyl)acetonitrile
CID 59396519

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-bromo-3-(cyanomethyl)phenyl]propanoate?
The IUPAC name of ethyl 3-[4-bromo-3-(cyanomethyl)phenyl]propanoate (CID 134632657) is ethyl 3-[4-bromo-3-(cyanomethyl)phenyl]propanoate.
What is the SMILES notation for ethyl 3-[4-bromo-3-(cyanomethyl)phenyl]propanoate?
The canonical SMILES for ethyl 3-[4-bromo-3-(cyanomethyl)phenyl]propanoate is CCOC(=O)CCc1ccc(Br)c(CC#N)c1.
What is the InChIKey of ethyl 3-[4-bromo-3-(cyanomethyl)phenyl]propanoate?
The InChIKey is HMUFZVZQCBEMPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO2/c1-2-17-13(16)6-4-10-3-5-12(14)11(9-10)7-8-15/h3,5,9H,2,4,6-7H2,1H3.
What are the key properties of ethyl 3-[4-bromo-3-(cyanomethyl)phenyl]propanoate?
ethyl 3-[4-bromo-3-(cyanomethyl)phenyl]propanoate has a molecular weight of 296.16 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-bromo-3-(cyanomethyl)phenyl]propanoate is sourced from PubChem (CID 134632657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).