ethyl 3-chloro-4-cyano-2-(hydroxymethyl)benzoate

C11H10ClNO3 — CID 134650952

IUPACethyl 3-chloro-4-cyano-2-(hydroxymethyl)benzoate
SMILESCCOC(=O)c1ccc(C#N)c(Cl)c1CO
InChIInChI=1S/C11H10ClNO3/c1-2-16-11(15)8-4-3-7(5-13)10(12)9(8)6-14/h3-4,14H,2,6H2,1H3
InChIKeyCERVFTWGCHRTOL-UHFFFAOYSA-N
MW239.66 g/mol
LogP1.88
Rot. Bonds3

About ethyl 3-chloro-4-cyano-2-(hydroxymethyl)benzoate

ethyl 3-chloro-4-cyano-2-(hydroxymethyl)benzoate (PubChem CID 134650952) has the molecular formula C11H10ClNO3 and a molecular weight of 239.66 g/mol. Its IUPAC name is ethyl 3-chloro-4-cyano-2-(hydroxymethyl)benzoate.

Molecular Properties

Compound Nameethyl 3-chloro-4-cyano-2-(hydroxymethyl)benzoate
PubChem CID134650952
Molecular FormulaC11H10ClNO3
Molecular Weight239.66 g/mol
Exact Mass239.03
IUPAC Nameethyl 3-chloro-4-cyano-2-(hydroxymethyl)benzoate
SMILESCCOC(=O)c1ccc(C#N)c(Cl)c1CO
InChIInChI=1S/C11H10ClNO3/c1-2-16-11(15)8-4-3-7(5-13)10(12)9(8)6-14/h3-4,14H,2,6H2,1H3
InChIKeyCERVFTWGCHRTOL-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 2,3-dichloro-4-cyanobenzoate
CID 134651473
ethyl 3-chloro-6-cyano-2-(hydroxymethyl)benzoate
CID 134650956
ethyl 2-chloro-3-cyano-6-(hydroxymethyl)benzoate
CID 134650941
ethyl 4-cyano-2-(hydroxymethyl)-3-(trifluoromethylsulfanyl)benzoate
CID 134644104
ethyl 3-bromo-4-cyano-2-ethylbenzoate
CID 134650254
ethyl 4-cyano-2,3-dihydroxybenzoate
CID 131533373
ethyl 2-chloro-3-cyano-6-ethylbenzoate
CID 134650863
ethyl 4-cyano-2-hydroxy-3-methylbenzoate
CID 131505282
ethyl 4-cyano-3-fluoro-2-methylbenzoate
CID 134633399
ethyl 6-bromo-3-cyano-2-(hydroxymethyl)benzoate
CID 134650607
ethyl 2-(3-chloro-4-cyano-2-ethylphenyl)acetate
CID 134614781
ethyl 4-cyano-3-hydroxy-2-iodobenzoate
CID 131475258

Frequently Asked Questions

What is the IUPAC name of ethyl 3-chloro-4-cyano-2-(hydroxymethyl)benzoate?
The IUPAC name of ethyl 3-chloro-4-cyano-2-(hydroxymethyl)benzoate (CID 134650952) is ethyl 3-chloro-4-cyano-2-(hydroxymethyl)benzoate.
What is the SMILES notation for ethyl 3-chloro-4-cyano-2-(hydroxymethyl)benzoate?
The canonical SMILES for ethyl 3-chloro-4-cyano-2-(hydroxymethyl)benzoate is CCOC(=O)c1ccc(C#N)c(Cl)c1CO.
What is the InChIKey of ethyl 3-chloro-4-cyano-2-(hydroxymethyl)benzoate?
The InChIKey is CERVFTWGCHRTOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO3/c1-2-16-11(15)8-4-3-7(5-13)10(12)9(8)6-14/h3-4,14H,2,6H2,1H3.
What are the key properties of ethyl 3-chloro-4-cyano-2-(hydroxymethyl)benzoate?
ethyl 3-chloro-4-cyano-2-(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-4-cyano-2-(hydroxymethyl)benzoate is sourced from PubChem (CID 134650952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).