ethyl 4-(1-cyanoethoxy)benzoate

C12H13NO3 — CID 60644267

IUPACethyl 4-(1-cyanoethoxy)benzoate
SMILESCCOC(=O)c1ccc(OC(C)C#N)cc1
InChIInChI=1S/C12H13NO3/c1-3-15-12(14)10-4-6-11(7-5-10)16-9(2)8-13/h4-7,9H,3H2,1-2H3
InChIKeyAZPYHKAYJBTJIX-UHFFFAOYSA-N
MW219.24 g/mol
LogP2.15
Rot. Bonds4

About ethyl 4-(1-cyanoethoxy)benzoate

ethyl 4-(1-cyanoethoxy)benzoate (PubChem CID 60644267) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is ethyl 4-(1-cyanoethoxy)benzoate.

Molecular Properties

Compound Nameethyl 4-(1-cyanoethoxy)benzoate
PubChem CID60644267
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Nameethyl 4-(1-cyanoethoxy)benzoate
SMILESCCOC(=O)c1ccc(OC(C)C#N)cc1
InChIInChI=1S/C12H13NO3/c1-3-15-12(14)10-4-6-11(7-5-10)16-9(2)8-13/h4-7,9H,3H2,1-2H3
InChIKeyAZPYHKAYJBTJIX-UHFFFAOYSA-N
XLogP2.15
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[chloro(cyano)methyl]benzoate
CID 121221717
ethyl 4-(azanylidyne(113C)methyl)benzoate
CID 10442221
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
ethane;ethyl 4-methylbenzoate
CID 142095143
ethyl 4-[[(2S)-2-(4-methylphenoxy)propanoyl]amino]benzoate
CID 837427
ethyl 4-methoxybenzoate;hydrochloride
CID 143432301
ethyl 4-[1-(butan-2-ylamino)-1-oxopropan-2-yl]oxybenzoate
CID 60718348
2-[4-(4-methylphenyl)phenoxy]propanenitrile
CID 22688508
ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
CID 11110194
ethyl 4-(4-cyanobenzoyl)benzoate
CID 11471481
ethyl 4-[4-(aminomethyl)phenoxy]benzoate
CID 66585359
methyl 4-(1-cyanopropoxy)benzoate
CID 65019391

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1-cyanoethoxy)benzoate?
The IUPAC name of ethyl 4-(1-cyanoethoxy)benzoate (CID 60644267) is ethyl 4-(1-cyanoethoxy)benzoate.
What is the SMILES notation for ethyl 4-(1-cyanoethoxy)benzoate?
The canonical SMILES for ethyl 4-(1-cyanoethoxy)benzoate is CCOC(=O)c1ccc(OC(C)C#N)cc1.
What is the InChIKey of ethyl 4-(1-cyanoethoxy)benzoate?
The InChIKey is AZPYHKAYJBTJIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-3-15-12(14)10-4-6-11(7-5-10)16-9(2)8-13/h4-7,9H,3H2,1-2H3.
What are the key properties of ethyl 4-(1-cyanoethoxy)benzoate?
ethyl 4-(1-cyanoethoxy)benzoate has a molecular weight of 219.24 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1-cyanoethoxy)benzoate is sourced from PubChem (CID 60644267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).