ethyl 4-bromo-5-cyano-2-(hydroxymethyl)benzoate

C11H10BrNO3 — CID 134650598

IUPACethyl 4-bromo-5-cyano-2-(hydroxymethyl)benzoate
SMILESCCOC(=O)c1cc(C#N)c(Br)cc1CO
InChIInChI=1S/C11H10BrNO3/c1-2-16-11(15)9-3-7(5-13)10(12)4-8(9)6-14/h3-4,14H,2,6H2,1H3
InChIKeyCXLWINOOTADDCA-UHFFFAOYSA-N
MW284.11 g/mol
LogP1.99
Rot. Bonds3

About ethyl 4-bromo-5-cyano-2-(hydroxymethyl)benzoate

ethyl 4-bromo-5-cyano-2-(hydroxymethyl)benzoate (PubChem CID 134650598) has the molecular formula C11H10BrNO3 and a molecular weight of 284.11 g/mol. Its IUPAC name is ethyl 4-bromo-5-cyano-2-(hydroxymethyl)benzoate.

Molecular Properties

Compound Nameethyl 4-bromo-5-cyano-2-(hydroxymethyl)benzoate
PubChem CID134650598
Molecular FormulaC11H10BrNO3
Molecular Weight284.11 g/mol
Exact Mass282.98
IUPAC Nameethyl 4-bromo-5-cyano-2-(hydroxymethyl)benzoate
SMILESCCOC(=O)c1cc(C#N)c(Br)cc1CO
InChIInChI=1S/C11H10BrNO3/c1-2-16-11(15)9-3-7(5-13)10(12)4-8(9)6-14/h3-4,14H,2,6H2,1H3
InChIKeyCXLWINOOTADDCA-UHFFFAOYSA-N
XLogP1.99
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 ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-cyano-2-(hydroxymethyl)-4-methylbenzoate
CID 134633601
ethyl 4-cyano-5-hydroxy-2-(hydroxymethyl)benzoate
CID 134643521
ethyl 5-cyano-2-(hydroxymethyl)-4-nitrobenzoate
CID 134644583
methyl 5-bromo-4-cyano-2-(hydroxymethyl)benzoate
CID 131274868
ethyl 2-bromo-4-cyano-5-ethylbenzoate
CID 134650283
ethyl 5-bromo-4-(bromomethyl)-2-cyanobenzoate
CID 131469687
ethyl 2-bromo-5-cyano-4-fluorobenzoate
CID 121227696
ethyl 2-(5-bromo-4-cyano-2-methylphenyl)acetate
CID 134652671
ethyl 2-bromo-5-cyano-3-(hydroxymethyl)benzoate
CID 134650580
ethyl 2-(aminomethyl)-5-cyano-4-ethylbenzoate
CID 134650246
ethyl 2-[2-bromo-4-cyano-5-(hydroxymethyl)phenyl]acetate
CID 134638878
ethyl 2-(chloromethyl)-5-cyano-4-hydroxybenzoate
CID 131458690

Frequently Asked Questions

What is the IUPAC name of ethyl 4-bromo-5-cyano-2-(hydroxymethyl)benzoate?
The IUPAC name of ethyl 4-bromo-5-cyano-2-(hydroxymethyl)benzoate (CID 134650598) is ethyl 4-bromo-5-cyano-2-(hydroxymethyl)benzoate.
What is the SMILES notation for ethyl 4-bromo-5-cyano-2-(hydroxymethyl)benzoate?
The canonical SMILES for ethyl 4-bromo-5-cyano-2-(hydroxymethyl)benzoate is CCOC(=O)c1cc(C#N)c(Br)cc1CO.
What is the InChIKey of ethyl 4-bromo-5-cyano-2-(hydroxymethyl)benzoate?
The InChIKey is CXLWINOOTADDCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO3/c1-2-16-11(15)9-3-7(5-13)10(12)4-8(9)6-14/h3-4,14H,2,6H2,1H3.
What are the key properties of ethyl 4-bromo-5-cyano-2-(hydroxymethyl)benzoate?
ethyl 4-bromo-5-cyano-2-(hydroxymethyl)benzoate has a molecular weight of 284.11 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-bromo-5-cyano-2-(hydroxymethyl)benzoate is sourced from PubChem (CID 134650598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).