ethyl 2-(chloromethyl)-4-cyano-5-hydroxybenzoate

C11H10ClNO3 — CID 131458688

IUPACethyl 2-(chloromethyl)-4-cyano-5-hydroxybenzoate
SMILESCCOC(=O)c1cc(O)c(C#N)cc1CCl
InChIInChI=1S/C11H10ClNO3/c1-2-16-11(15)9-4-10(14)8(6-13)3-7(9)5-12/h3-4,14H,2,5H2,1H3
InChIKeyZONJNHQNNOQIDK-UHFFFAOYSA-N
MW239.66 g/mol
LogP2.18
Rot. Bonds3

About ethyl 2-(chloromethyl)-4-cyano-5-hydroxybenzoate

ethyl 2-(chloromethyl)-4-cyano-5-hydroxybenzoate (PubChem CID 131458688) has the molecular formula C11H10ClNO3 and a molecular weight of 239.66 g/mol. Its IUPAC name is ethyl 2-(chloromethyl)-4-cyano-5-hydroxybenzoate.

Molecular Properties

Compound Nameethyl 2-(chloromethyl)-4-cyano-5-hydroxybenzoate
PubChem CID131458688
Molecular FormulaC11H10ClNO3
Molecular Weight239.66 g/mol
Exact Mass239.03
IUPAC Nameethyl 2-(chloromethyl)-4-cyano-5-hydroxybenzoate
SMILESCCOC(=O)c1cc(O)c(C#N)cc1CCl
InChIInChI=1S/C11H10ClNO3/c1-2-16-11(15)9-4-10(14)8(6-13)3-7(9)5-12/h3-4,14H,2,5H2,1H3
InChIKeyZONJNHQNNOQIDK-UHFFFAOYSA-N
XLogP2.18
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.66
LogP ≤ 52.18
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-(chloromethyl)-5-cyano-4-hydroxybenzoate
CID 131458690
ethyl 4-cyano-5-hydroxy-2-(hydroxymethyl)benzoate
CID 134643521
ethyl 5-(chloromethyl)-4-cyano-2-hydroxybenzoate
CID 131458672
ethyl 5-chloro-4-(chloromethyl)-2-cyanobenzoate
CID 131265765
ethyl 2-[2-(chloromethyl)-5-cyano-4-hydroxyphenyl]acetate
CID 134653831
ethyl 2-(chloromethyl)-4-cyano-5-(trifluoromethoxy)benzoate
CID 134651248
ethyl 4-cyano-2-ethyl-5-sulfanylbenzoate
CID 134614474
ethyl 5-(chloromethyl)-4-cyano-2-(trifluoromethyl)benzoate
CID 134651357
ethyl 2-(chloromethyl)-3-cyano-5-methylbenzoate
CID 131611900
ethyl 4-chloro-3-(chloromethyl)-5-cyanobenzoate
CID 131265762
ethyl 2-(chloromethyl)-6-cyano-4-methylbenzoate
CID 131611889
ethyl 5-(chloromethyl)-3-cyano-2-methylbenzoate
CID 131612895

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(chloromethyl)-4-cyano-5-hydroxybenzoate?
The IUPAC name of ethyl 2-(chloromethyl)-4-cyano-5-hydroxybenzoate (CID 131458688) is ethyl 2-(chloromethyl)-4-cyano-5-hydroxybenzoate.
What is the SMILES notation for ethyl 2-(chloromethyl)-4-cyano-5-hydroxybenzoate?
The canonical SMILES for ethyl 2-(chloromethyl)-4-cyano-5-hydroxybenzoate is CCOC(=O)c1cc(O)c(C#N)cc1CCl.
What is the InChIKey of ethyl 2-(chloromethyl)-4-cyano-5-hydroxybenzoate?
The InChIKey is ZONJNHQNNOQIDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO3/c1-2-16-11(15)9-4-10(14)8(6-13)3-7(9)5-12/h3-4,14H,2,5H2,1H3.
What are the key properties of ethyl 2-(chloromethyl)-4-cyano-5-hydroxybenzoate?
ethyl 2-(chloromethyl)-4-cyano-5-hydroxybenzoate has a molecular weight of 239.66 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(chloromethyl)-4-cyano-5-hydroxybenzoate is sourced from PubChem (CID 131458688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).