ethyl 2-(bromomethyl)-6-cyano-4-hydroxybenzoate

C11H10BrNO3 — CID 131459516

IUPACethyl 2-(bromomethyl)-6-cyano-4-hydroxybenzoate
SMILESCCOC(=O)c1c(C#N)cc(O)cc1CBr
InChIInChI=1S/C11H10BrNO3/c1-2-16-11(15)10-7(5-12)3-9(14)4-8(10)6-13/h3-4,14H,2,5H2,1H3
InChIKeyLYDZTPOWESXHSA-UHFFFAOYSA-N
MW284.11 g/mol
LogP2.34
Rot. Bonds3

About ethyl 2-(bromomethyl)-6-cyano-4-hydroxybenzoate

ethyl 2-(bromomethyl)-6-cyano-4-hydroxybenzoate (PubChem CID 131459516) has the molecular formula C11H10BrNO3 and a molecular weight of 284.11 g/mol. Its IUPAC name is ethyl 2-(bromomethyl)-6-cyano-4-hydroxybenzoate.

Molecular Properties

Compound Nameethyl 2-(bromomethyl)-6-cyano-4-hydroxybenzoate
PubChem CID131459516
Molecular FormulaC11H10BrNO3
Molecular Weight284.11 g/mol
Exact Mass282.98
IUPAC Nameethyl 2-(bromomethyl)-6-cyano-4-hydroxybenzoate
SMILESCCOC(=O)c1c(C#N)cc(O)cc1CBr
InChIInChI=1S/C11H10BrNO3/c1-2-16-11(15)10-7(5-12)3-9(14)4-8(10)6-13/h3-4,14H,2,5H2,1H3
InChIKeyLYDZTPOWESXHSA-UHFFFAOYSA-N
XLogP2.34
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.11
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-(bromomethyl)-6-cyano-4-hydroxybenzoate 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-bromo-6-cyano-4-hydroxybenzoate
CID 121227782
ethyl 4-(bromomethyl)-2-cyano-6-ethylbenzoate
CID 134650671
ethyl 4-(bromomethyl)-2-cyano-6-(difluoromethyl)benzoate
CID 134650659
ethyl 2-(chloromethyl)-6-cyano-4-methylbenzoate
CID 131611889
ethyl 5-bromo-4-(bromomethyl)-2-cyanobenzoate
CID 131469687
ethyl 3-(bromomethyl)-2-cyano-6-hydroxybenzoate
CID 131459529
methyl 2-cyano-4-hydroxy-6-(hydroxymethyl)benzoate
CID 131531228
ethyl 4-chloro-2-cyano-6-(hydroxymethyl)benzoate
CID 134650959
ethyl 2-bromo-4-(chloromethyl)-6-cyanobenzoate
CID 131281418
ethyl 2-[4-(bromomethyl)-5-cyano-2-hydroxyphenyl]acetate
CID 134652867
ethyl 2-bromo-6-cyano-4-sulfanylbenzoate
CID 134650320
ethyl 2-(bromomethyl)-3-cyano-6-methylbenzoate
CID 131504184

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(bromomethyl)-6-cyano-4-hydroxybenzoate?
The IUPAC name of ethyl 2-(bromomethyl)-6-cyano-4-hydroxybenzoate (CID 131459516) is ethyl 2-(bromomethyl)-6-cyano-4-hydroxybenzoate.
What is the SMILES notation for ethyl 2-(bromomethyl)-6-cyano-4-hydroxybenzoate?
The canonical SMILES for ethyl 2-(bromomethyl)-6-cyano-4-hydroxybenzoate is CCOC(=O)c1c(C#N)cc(O)cc1CBr.
What is the InChIKey of ethyl 2-(bromomethyl)-6-cyano-4-hydroxybenzoate?
The InChIKey is LYDZTPOWESXHSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO3/c1-2-16-11(15)10-7(5-12)3-9(14)4-8(10)6-13/h3-4,14H,2,5H2,1H3.
What are the key properties of ethyl 2-(bromomethyl)-6-cyano-4-hydroxybenzoate?
ethyl 2-(bromomethyl)-6-cyano-4-hydroxybenzoate has a molecular weight of 284.11 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(bromomethyl)-6-cyano-4-hydroxybenzoate is sourced from PubChem (CID 131459516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).