ethyl 2-[3-(bromomethyl)-4-cyano-5-hydroxyphenyl]acetate

C12H12BrNO3 — CID 134652863

IUPACethyl 2-[3-(bromomethyl)-4-cyano-5-hydroxyphenyl]acetate
SMILESCCOC(=O)Cc1cc(O)c(C#N)c(CBr)c1
InChIInChI=1S/C12H12BrNO3/c1-2-17-12(16)5-8-3-9(6-13)10(7-14)11(15)4-8/h3-4,15H,2,5-6H2,1H3
InChIKeyCQFHWUINBAOHQC-UHFFFAOYSA-N
MW298.14 g/mol
LogP2.26
Rot. Bonds4

About ethyl 2-[3-(bromomethyl)-4-cyano-5-hydroxyphenyl]acetate

ethyl 2-[3-(bromomethyl)-4-cyano-5-hydroxyphenyl]acetate (PubChem CID 134652863) has the molecular formula C12H12BrNO3 and a molecular weight of 298.14 g/mol. Its IUPAC name is ethyl 2-[3-(bromomethyl)-4-cyano-5-hydroxyphenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(bromomethyl)-4-cyano-5-hydroxyphenyl]acetate
PubChem CID134652863
Molecular FormulaC12H12BrNO3
Molecular Weight298.14 g/mol
Exact Mass297.00
IUPAC Nameethyl 2-[3-(bromomethyl)-4-cyano-5-hydroxyphenyl]acetate
SMILESCCOC(=O)Cc1cc(O)c(C#N)c(CBr)c1
InChIInChI=1S/C12H12BrNO3/c1-2-17-12(16)5-8-3-9(6-13)10(7-14)11(15)4-8/h3-4,15H,2,5-6H2,1H3
InChIKeyCQFHWUINBAOHQC-UHFFFAOYSA-N
XLogP2.26
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 ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-[3-(bromomethyl)-4-cyano-5-hydroxyphenyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[3-(bromomethyl)-4-cyano-5-sulfanylphenyl]acetate
CID 134652883
ethyl 2-(4-cyano-3-hydroxy-5-sulfanylphenyl)acetate
CID 134653583
ethyl 2-(3-bromo-4-cyano-5-iodophenyl)acetate
CID 134638501
ethyl 2-[4-(bromomethyl)-5-cyano-2-hydroxyphenyl]acetate
CID 134652867
ethyl 2-[2-(bromomethyl)-5-cyano-4-hydroxyphenyl]acetate
CID 134652854
ethyl 2-(3-cyano-5-ethyl-4-hydroxyphenyl)acetate
CID 134614611
ethyl 2-[4-(aminomethyl)-3-cyano-5-hydroxyphenyl]acetate
CID 134652257
ethyl 2-[3-(bromomethyl)-5-chloro-4-methylphenyl]acetate
CID 171013266
ethyl 2-[4-cyano-3-(difluoromethyl)-5-iodophenyl]acetate
CID 134653725
ethyl 2-[2-cyano-3-hydroxy-5-(trifluoromethoxy)phenyl]acetate
CID 134653931
2-[3-(bromomethyl)-4-cyano-5-ethylphenyl]acetic acid
CID 131263491
ethyl 3-(bromomethyl)-2-cyano-6-hydroxybenzoate
CID 131459529

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(bromomethyl)-4-cyano-5-hydroxyphenyl]acetate?
The IUPAC name of ethyl 2-[3-(bromomethyl)-4-cyano-5-hydroxyphenyl]acetate (CID 134652863) is ethyl 2-[3-(bromomethyl)-4-cyano-5-hydroxyphenyl]acetate.
What is the SMILES notation for ethyl 2-[3-(bromomethyl)-4-cyano-5-hydroxyphenyl]acetate?
The canonical SMILES for ethyl 2-[3-(bromomethyl)-4-cyano-5-hydroxyphenyl]acetate is CCOC(=O)Cc1cc(O)c(C#N)c(CBr)c1.
What is the InChIKey of ethyl 2-[3-(bromomethyl)-4-cyano-5-hydroxyphenyl]acetate?
The InChIKey is CQFHWUINBAOHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO3/c1-2-17-12(16)5-8-3-9(6-13)10(7-14)11(15)4-8/h3-4,15H,2,5-6H2,1H3.
What are the key properties of ethyl 2-[3-(bromomethyl)-4-cyano-5-hydroxyphenyl]acetate?
ethyl 2-[3-(bromomethyl)-4-cyano-5-hydroxyphenyl]acetate has a molecular weight of 298.14 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(bromomethyl)-4-cyano-5-hydroxyphenyl]acetate is sourced from PubChem (CID 134652863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).