ethyl 3-chloro-2-cyano-6-(hydroxymethyl)benzoate

C11H10ClNO3 — CID 134650951

IUPACethyl 3-chloro-2-cyano-6-(hydroxymethyl)benzoate
SMILESCCOC(=O)c1c(CO)ccc(Cl)c1C#N
InChIInChI=1S/C11H10ClNO3/c1-2-16-11(15)10-7(6-14)3-4-9(12)8(10)5-13/h3-4,14H,2,6H2,1H3
InChIKeyFCWUBIRLHXHHOQ-UHFFFAOYSA-N
MW239.66 g/mol
LogP1.88
Rot. Bonds3

About ethyl 3-chloro-2-cyano-6-(hydroxymethyl)benzoate

ethyl 3-chloro-2-cyano-6-(hydroxymethyl)benzoate (PubChem CID 134650951) has the molecular formula C11H10ClNO3 and a molecular weight of 239.66 g/mol. Its IUPAC name is ethyl 3-chloro-2-cyano-6-(hydroxymethyl)benzoate.

Molecular Properties

Compound Nameethyl 3-chloro-2-cyano-6-(hydroxymethyl)benzoate
PubChem CID134650951
Molecular FormulaC11H10ClNO3
Molecular Weight239.66 g/mol
Exact Mass239.03
IUPAC Nameethyl 3-chloro-2-cyano-6-(hydroxymethyl)benzoate
SMILESCCOC(=O)c1c(CO)ccc(Cl)c1C#N
InChIInChI=1S/C11H10ClNO3/c1-2-16-11(15)10-7(6-14)3-4-9(12)8(10)5-13/h3-4,14H,2,6H2,1H3
InChIKeyFCWUBIRLHXHHOQ-UHFFFAOYSA-N
XLogP1.88
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 ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 6-(aminomethyl)-3-chloro-2-cyanobenzoate
CID 134650182
ethyl 2-chloro-3-cyano-6-(hydroxymethyl)benzoate
CID 134650941
ethyl 2-cyano-6-(hydroxymethyl)-3-methoxybenzoate
CID 134641477
ethyl 3-chloro-6-cyano-2-(hydroxymethyl)benzoate
CID 134650956
ethyl 6-cyano-2-hydroxy-3-(hydroxymethyl)benzoate
CID 134644813
ethyl 4-chloro-3-cyano-2-methylbenzoate
CID 134651030
ethyl 6-cyano-3-(hydroxymethyl)-2-sulfanylbenzoate
CID 134641475
ethyl 4-chloro-2-cyano-6-(hydroxymethyl)benzoate
CID 134650959
ethyl 3-cyano-2-(difluoromethyl)-6-(hydroxymethyl)benzoate
CID 134644860
ethyl 2-cyano-6-ethyl-3-sulfanylbenzoate
CID 134614909
ethyl 2-chloro-3-cyano-6-ethylbenzoate
CID 134650863
ethyl 2-cyano-6-(difluoromethoxy)-3-(hydroxymethyl)benzoate
CID 134651598

Frequently Asked Questions

What is the IUPAC name of ethyl 3-chloro-2-cyano-6-(hydroxymethyl)benzoate?
The IUPAC name of ethyl 3-chloro-2-cyano-6-(hydroxymethyl)benzoate (CID 134650951) is ethyl 3-chloro-2-cyano-6-(hydroxymethyl)benzoate.
What is the SMILES notation for ethyl 3-chloro-2-cyano-6-(hydroxymethyl)benzoate?
The canonical SMILES for ethyl 3-chloro-2-cyano-6-(hydroxymethyl)benzoate is CCOC(=O)c1c(CO)ccc(Cl)c1C#N.
What is the InChIKey of ethyl 3-chloro-2-cyano-6-(hydroxymethyl)benzoate?
The InChIKey is FCWUBIRLHXHHOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO3/c1-2-16-11(15)10-7(6-14)3-4-9(12)8(10)5-13/h3-4,14H,2,6H2,1H3.
What are the key properties of ethyl 3-chloro-2-cyano-6-(hydroxymethyl)benzoate?
ethyl 3-chloro-2-cyano-6-(hydroxymethyl)benzoate has a molecular weight of 239.66 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-chloro-2-cyano-6-(hydroxymethyl)benzoate is sourced from PubChem (CID 134650951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).