ethyl 4-chloro-5-cyano-2-ethoxybenzoate

C12H12ClNO3 — CID 68871558

IUPACethyl 4-chloro-5-cyano-2-ethoxybenzoate
SMILESCCOC(=O)c1cc(C#N)c(Cl)cc1OCC
InChIInChI=1S/C12H12ClNO3/c1-3-16-11-6-10(13)8(7-14)5-9(11)12(15)17-4-2/h5-6H,3-4H2,1-2H3
InChIKeyQPTXIGSDNCTRKY-UHFFFAOYSA-N
MW253.68 g/mol
LogP2.79
Rot. Bonds4

About ethyl 4-chloro-5-cyano-2-ethoxybenzoate

ethyl 4-chloro-5-cyano-2-ethoxybenzoate (PubChem CID 68871558) has the molecular formula C12H12ClNO3 and a molecular weight of 253.68 g/mol. Its IUPAC name is ethyl 4-chloro-5-cyano-2-ethoxybenzoate.

Molecular Properties

Compound Nameethyl 4-chloro-5-cyano-2-ethoxybenzoate
PubChem CID68871558
Molecular FormulaC12H12ClNO3
Molecular Weight253.68 g/mol
Exact Mass253.05
IUPAC Nameethyl 4-chloro-5-cyano-2-ethoxybenzoate
SMILESCCOC(=O)c1cc(C#N)c(Cl)cc1OCC
InChIInChI=1S/C12H12ClNO3/c1-3-16-11-6-10(13)8(7-14)5-9(11)12(15)17-4-2/h5-6H,3-4H2,1-2H3
InChIKeyQPTXIGSDNCTRKY-UHFFFAOYSA-N
XLogP2.79
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.68
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-5-cyano-2-ethoxybenzoate?
The IUPAC name of ethyl 4-chloro-5-cyano-2-ethoxybenzoate (CID 68871558) is ethyl 4-chloro-5-cyano-2-ethoxybenzoate.
What is the SMILES notation for ethyl 4-chloro-5-cyano-2-ethoxybenzoate?
The canonical SMILES for ethyl 4-chloro-5-cyano-2-ethoxybenzoate is CCOC(=O)c1cc(C#N)c(Cl)cc1OCC.
What is the InChIKey of ethyl 4-chloro-5-cyano-2-ethoxybenzoate?
The InChIKey is QPTXIGSDNCTRKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO3/c1-3-16-11-6-10(13)8(7-14)5-9(11)12(15)17-4-2/h5-6H,3-4H2,1-2H3.
What are the key properties of ethyl 4-chloro-5-cyano-2-ethoxybenzoate?
ethyl 4-chloro-5-cyano-2-ethoxybenzoate has a molecular weight of 253.68 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-5-cyano-2-ethoxybenzoate is sourced from PubChem (CID 68871558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).