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

C11H10ClNO3 — CID 131458672

IUPACethyl 5-(chloromethyl)-4-cyano-2-hydroxybenzoate
SMILESCCOC(=O)c1cc(CCl)c(C#N)cc1O
InChIInChI=1S/C11H10ClNO3/c1-2-16-11(15)9-3-7(5-12)8(6-13)4-10(9)14/h3-4,14H,2,5H2,1H3
InChIKeySKQAFFWOUMECIM-UHFFFAOYSA-N
MW239.66 g/mol
LogP2.18
Rot. Bonds3

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

ethyl 5-(chloromethyl)-4-cyano-2-hydroxybenzoate (PubChem CID 131458672) has the molecular formula C11H10ClNO3 and a molecular weight of 239.66 g/mol. Its IUPAC name is ethyl 5-(chloromethyl)-4-cyano-2-hydroxybenzoate.

Molecular Properties

Compound Nameethyl 5-(chloromethyl)-4-cyano-2-hydroxybenzoate
PubChem CID131458672
Molecular FormulaC11H10ClNO3
Molecular Weight239.66 g/mol
Exact Mass239.03
IUPAC Nameethyl 5-(chloromethyl)-4-cyano-2-hydroxybenzoate
SMILESCCOC(=O)c1cc(CCl)c(C#N)cc1O
InChIInChI=1S/C11H10ClNO3/c1-2-16-11(15)9-3-7(5-12)8(6-13)4-10(9)14/h3-4,14H,2,5H2,1H3
InChIKeySKQAFFWOUMECIM-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)-4-cyano-5-hydroxybenzoate
CID 131458688
ethyl 2-(chloromethyl)-5-cyano-4-hydroxybenzoate
CID 131458690
ethyl 5-(chloromethyl)-4-cyano-2-(trifluoromethyl)benzoate
CID 134651357
ethyl 5-chloro-4-(chloromethyl)-2-cyanobenzoate
CID 131265765
ethyl 5-cyano-4-formyl-2-hydroxybenzoate
CID 134644614
ethyl 2-bromo-4-cyano-5-ethylbenzoate
CID 134650283
methyl 5-(aminomethyl)-4-cyano-2-hydroxybenzoate
CID 131470636
ethyl 2-(chloromethyl)-6-cyano-4-methylbenzoate
CID 131611889
ethyl 5-(chloromethyl)-3-cyano-2-methylbenzoate
CID 131612895
ethyl 2-(chloromethyl)-3-cyano-5-methylbenzoate
CID 131611900
ethyl 4-cyano-5-hydroxy-2-(hydroxymethyl)benzoate
CID 134643521
ethyl 4-chloro-3-(chloromethyl)-5-cyanobenzoate
CID 131265762

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(chloromethyl)-4-cyano-2-hydroxybenzoate?
The IUPAC name of ethyl 5-(chloromethyl)-4-cyano-2-hydroxybenzoate (CID 131458672) is ethyl 5-(chloromethyl)-4-cyano-2-hydroxybenzoate.
What is the SMILES notation for ethyl 5-(chloromethyl)-4-cyano-2-hydroxybenzoate?
The canonical SMILES for ethyl 5-(chloromethyl)-4-cyano-2-hydroxybenzoate is CCOC(=O)c1cc(CCl)c(C#N)cc1O.
What is the InChIKey of ethyl 5-(chloromethyl)-4-cyano-2-hydroxybenzoate?
The InChIKey is SKQAFFWOUMECIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO3/c1-2-16-11(15)9-3-7(5-12)8(6-13)4-10(9)14/h3-4,14H,2,5H2,1H3.
What are the key properties of ethyl 5-(chloromethyl)-4-cyano-2-hydroxybenzoate?
ethyl 5-(chloromethyl)-4-cyano-2-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 5-(chloromethyl)-4-cyano-2-hydroxybenzoate is sourced from PubChem (CID 131458672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).