ethyl 4-chloro-2-cyano-6-(hydroxymethyl)benzoate

C11H10ClNO3 — CID 134650959

IUPACethyl 4-chloro-2-cyano-6-(hydroxymethyl)benzoate
SMILESCCOC(=O)c1c(C#N)cc(Cl)cc1CO
InChIInChI=1S/C11H10ClNO3/c1-2-16-11(15)10-7(5-13)3-9(12)4-8(10)6-14/h3-4,14H,2,6H2,1H3
InChIKeyNDDZFUKVMLFEIT-UHFFFAOYSA-N
MW239.66 g/mol
LogP1.88
Rot. Bonds3

About ethyl 4-chloro-2-cyano-6-(hydroxymethyl)benzoate

ethyl 4-chloro-2-cyano-6-(hydroxymethyl)benzoate (PubChem CID 134650959) has the molecular formula C11H10ClNO3 and a molecular weight of 239.66 g/mol. Its IUPAC name is ethyl 4-chloro-2-cyano-6-(hydroxymethyl)benzoate.

Molecular Properties

Compound Nameethyl 4-chloro-2-cyano-6-(hydroxymethyl)benzoate
PubChem CID134650959
Molecular FormulaC11H10ClNO3
Molecular Weight239.66 g/mol
Exact Mass239.03
IUPAC Nameethyl 4-chloro-2-cyano-6-(hydroxymethyl)benzoate
SMILESCCOC(=O)c1c(C#N)cc(Cl)cc1CO
InChIInChI=1S/C11H10ClNO3/c1-2-16-11(15)10-7(5-13)3-9(12)4-8(10)6-14/h3-4,14H,2,6H2,1H3
InChIKeyNDDZFUKVMLFEIT-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 2,4-dichloro-6-cyanobenzoate
CID 134650108
ethyl 2-bromo-4-chloro-6-cyanobenzoate
CID 131580896
ethyl 2-chloro-3-cyano-6-(hydroxymethyl)benzoate
CID 134650941
ethyl 2-(chloromethyl)-6-cyano-4-methylbenzoate
CID 131611889
ethyl 3-chloro-2-cyano-6-(hydroxymethyl)benzoate
CID 134650951
ethyl 5-cyano-2-(hydroxymethyl)-4-methylbenzoate
CID 134633601
ethyl 2-chloro-6-cyano-4-formylbenzoate
CID 134650417
ethyl 6-cyano-2-hydroxy-3-(hydroxymethyl)benzoate
CID 134644813
methyl 2-(bromomethyl)-4-chloro-6-cyanobenzoate
CID 131328524
ethyl 6-cyano-3-(hydroxymethyl)-2-sulfanylbenzoate
CID 134641475
ethyl 2-chloro-6-cyano-4-methoxybenzoate
CID 134650999
ethyl 4-(bromomethyl)-2-cyano-6-ethylbenzoate
CID 134650671

Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-2-cyano-6-(hydroxymethyl)benzoate?
The IUPAC name of ethyl 4-chloro-2-cyano-6-(hydroxymethyl)benzoate (CID 134650959) is ethyl 4-chloro-2-cyano-6-(hydroxymethyl)benzoate.
What is the SMILES notation for ethyl 4-chloro-2-cyano-6-(hydroxymethyl)benzoate?
The canonical SMILES for ethyl 4-chloro-2-cyano-6-(hydroxymethyl)benzoate is CCOC(=O)c1c(C#N)cc(Cl)cc1CO.
What is the InChIKey of ethyl 4-chloro-2-cyano-6-(hydroxymethyl)benzoate?
The InChIKey is NDDZFUKVMLFEIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO3/c1-2-16-11(15)10-7(5-13)3-9(12)4-8(10)6-14/h3-4,14H,2,6H2,1H3.
What are the key properties of ethyl 4-chloro-2-cyano-6-(hydroxymethyl)benzoate?
ethyl 4-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 4-chloro-2-cyano-6-(hydroxymethyl)benzoate is sourced from PubChem (CID 134650959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).