ethyl 3-(bromomethyl)-2-cyano-6-hydroxybenzoate

C11H10BrNO3 — CID 131459529

IUPACethyl 3-(bromomethyl)-2-cyano-6-hydroxybenzoate
SMILESCCOC(=O)c1c(O)ccc(CBr)c1C#N
InChIInChI=1S/C11H10BrNO3/c1-2-16-11(15)10-8(6-13)7(5-12)3-4-9(10)14/h3-4,14H,2,5H2,1H3
InChIKeyKJUOCFGZUFQEOJ-UHFFFAOYSA-N
MW284.11 g/mol
LogP2.34
Rot. Bonds3

About ethyl 3-(bromomethyl)-2-cyano-6-hydroxybenzoate

ethyl 3-(bromomethyl)-2-cyano-6-hydroxybenzoate (PubChem CID 131459529) has the molecular formula C11H10BrNO3 and a molecular weight of 284.11 g/mol. Its IUPAC name is ethyl 3-(bromomethyl)-2-cyano-6-hydroxybenzoate.

Molecular Properties

Compound Nameethyl 3-(bromomethyl)-2-cyano-6-hydroxybenzoate
PubChem CID131459529
Molecular FormulaC11H10BrNO3
Molecular Weight284.11 g/mol
Exact Mass282.98
IUPAC Nameethyl 3-(bromomethyl)-2-cyano-6-hydroxybenzoate
SMILESCCOC(=O)c1c(O)ccc(CBr)c1C#N
InChIInChI=1S/C11H10BrNO3/c1-2-16-11(15)10-8(6-13)7(5-12)3-4-9(10)14/h3-4,14H,2,5H2,1H3
InChIKeyKJUOCFGZUFQEOJ-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'}

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Related Compounds

ethyl 2-cyano-6-hydroxy-3-sulfanylbenzoate
CID 134641603
ethyl 2-(bromomethyl)-6-hydroxybenzoate
CID 69031020
methyl 2-cyano-3-ethyl-6-hydroxybenzoate
CID 131598909
ethyl 2-(bromomethyl)-6-cyano-4-hydroxybenzoate
CID 131459516
ethyl 2-cyano-6-ethyl-3-sulfanylbenzoate
CID 134614909
ethyl 3-cyano-2,4-dihydroxybenzoate
CID 131533377
ethyl 2-cyano-6-ethyl-3-methoxybenzoate
CID 134614907
ethyl 3-cyano-2-fluoro-4-hydroxybenzoate
CID 131612782
ethyl 6-(aminomethyl)-3-chloro-2-cyanobenzoate
CID 134650182
ethyl 3-chloro-2-cyano-6-(hydroxymethyl)benzoate
CID 134650951
2-cyano-3-ethyl-6-hydroxybenzoic acid
CID 118994597
ethyl 2-bromo-3-cyano-6-ethylbenzoate
CID 134650281

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(bromomethyl)-2-cyano-6-hydroxybenzoate?
The IUPAC name of ethyl 3-(bromomethyl)-2-cyano-6-hydroxybenzoate (CID 131459529) is ethyl 3-(bromomethyl)-2-cyano-6-hydroxybenzoate.
What is the SMILES notation for ethyl 3-(bromomethyl)-2-cyano-6-hydroxybenzoate?
The canonical SMILES for ethyl 3-(bromomethyl)-2-cyano-6-hydroxybenzoate is CCOC(=O)c1c(O)ccc(CBr)c1C#N.
What is the InChIKey of ethyl 3-(bromomethyl)-2-cyano-6-hydroxybenzoate?
The InChIKey is KJUOCFGZUFQEOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO3/c1-2-16-11(15)10-8(6-13)7(5-12)3-4-9(10)14/h3-4,14H,2,5H2,1H3.
What are the key properties of ethyl 3-(bromomethyl)-2-cyano-6-hydroxybenzoate?
ethyl 3-(bromomethyl)-2-cyano-6-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 3-(bromomethyl)-2-cyano-6-hydroxybenzoate is sourced from PubChem (CID 131459529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).