ethyl 2-[2-bromo-4-cyano-5-(hydroxymethyl)phenyl]acetate

C12H12BrNO3 — CID 134638878

IUPACethyl 2-[2-bromo-4-cyano-5-(hydroxymethyl)phenyl]acetate
SMILESCCOC(=O)Cc1cc(CO)c(C#N)cc1Br
InChIInChI=1S/C12H12BrNO3/c1-2-17-12(16)5-8-3-10(7-15)9(6-14)4-11(8)13/h3-4,15H,2,5,7H2,1H3
InChIKeyUPJMEHIUOYHJNH-UHFFFAOYSA-N
MW298.14 g/mol
LogP1.92
Rot. Bonds4

About ethyl 2-[2-bromo-4-cyano-5-(hydroxymethyl)phenyl]acetate

ethyl 2-[2-bromo-4-cyano-5-(hydroxymethyl)phenyl]acetate (PubChem CID 134638878) has the molecular formula C12H12BrNO3 and a molecular weight of 298.14 g/mol. Its IUPAC name is ethyl 2-[2-bromo-4-cyano-5-(hydroxymethyl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-bromo-4-cyano-5-(hydroxymethyl)phenyl]acetate
PubChem CID134638878
Molecular FormulaC12H12BrNO3
Molecular Weight298.14 g/mol
Exact Mass297.00
IUPAC Nameethyl 2-[2-bromo-4-cyano-5-(hydroxymethyl)phenyl]acetate
SMILESCCOC(=O)Cc1cc(CO)c(C#N)cc1Br
InChIInChI=1S/C12H12BrNO3/c1-2-17-12(16)5-8-3-10(7-15)9(6-14)4-11(8)13/h3-4,15H,2,5,7H2,1H3
InChIKeyUPJMEHIUOYHJNH-UHFFFAOYSA-N
XLogP1.92
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.14
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(2-bromo-4-cyano-5-ethylphenyl)acetate
CID 134652472
ethyl 2-(5-bromo-2-cyano-4-ethylphenyl)acetate
CID 134652496
ethyl 2-(5-bromo-4-cyano-2-methylphenyl)acetate
CID 134652671
ethyl 2-(2-cyano-5-hydroxy-4-methylphenyl)acetate
CID 134632229
ethyl 2-(2-bromo-5-cyanophenyl)acetate
CID 134652096
ethyl 2-(2-cyano-5-ethyl-4-fluorophenyl)acetate
CID 134654353
ethyl 2-[5-(aminomethyl)-4-cyano-2-hydroxyphenyl]acetate
CID 134652264
ethyl 2-[2-bromo-4-cyano-6-(hydroxymethyl)phenyl]acetate
CID 134638880
ethyl 2-[4-bromo-2-(chloromethyl)-5-cyanophenyl]acetate
CID 134652439
ethyl 2-[2-bromo-4-cyano-3-(hydroxymethyl)phenyl]acetate
CID 134638788
ethyl 2-[5-(bromomethyl)-4-cyano-2-sulfanylphenyl]acetate
CID 134655010
ethyl 2-[5-(bromomethyl)-2-cyano-4-sulfanylphenyl]acetate
CID 134652890

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-bromo-4-cyano-5-(hydroxymethyl)phenyl]acetate?
The IUPAC name of ethyl 2-[2-bromo-4-cyano-5-(hydroxymethyl)phenyl]acetate (CID 134638878) is ethyl 2-[2-bromo-4-cyano-5-(hydroxymethyl)phenyl]acetate.
What is the SMILES notation for ethyl 2-[2-bromo-4-cyano-5-(hydroxymethyl)phenyl]acetate?
The canonical SMILES for ethyl 2-[2-bromo-4-cyano-5-(hydroxymethyl)phenyl]acetate is CCOC(=O)Cc1cc(CO)c(C#N)cc1Br.
What is the InChIKey of ethyl 2-[2-bromo-4-cyano-5-(hydroxymethyl)phenyl]acetate?
The InChIKey is UPJMEHIUOYHJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO3/c1-2-17-12(16)5-8-3-10(7-15)9(6-14)4-11(8)13/h3-4,15H,2,5,7H2,1H3.
What are the key properties of ethyl 2-[2-bromo-4-cyano-5-(hydroxymethyl)phenyl]acetate?
ethyl 2-[2-bromo-4-cyano-5-(hydroxymethyl)phenyl]acetate has a molecular weight of 298.14 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-bromo-4-cyano-5-(hydroxymethyl)phenyl]acetate is sourced from PubChem (CID 134638878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).