propyl 3-cyanobenzoate

C11H11NO2 — CID 43389575

IUPACpropyl 3-cyanobenzoate
SMILESCCCOC(=O)c1cccc(C#N)c1
InChIInChI=1S/C11H11NO2/c1-2-6-14-11(13)10-5-3-4-9(7-10)8-12/h3-5,7H,2,6H2,1H3
InChIKeyLJYBDKHZKHMBOQ-UHFFFAOYSA-N
MW189.21 g/mol
LogP2.13
Rot. Bonds3

About propyl 3-cyanobenzoate

propyl 3-cyanobenzoate (PubChem CID 43389575) has the molecular formula C11H11NO2 and a molecular weight of 189.21 g/mol. Its IUPAC name is propyl 3-cyanobenzoate.

Molecular Properties

Compound Namepropyl 3-cyanobenzoate
PubChem CID43389575
Molecular FormulaC11H11NO2
Molecular Weight189.21 g/mol
Exact Mass189.08
IUPAC Namepropyl 3-cyanobenzoate
SMILESCCCOC(=O)c1cccc(C#N)c1
InChIInChI=1S/C11H11NO2/c1-2-6-14-11(13)10-5-3-4-9(7-10)8-12/h3-5,7H,2,6H2,1H3
InChIKeyLJYBDKHZKHMBOQ-UHFFFAOYSA-N
XLogP2.13
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-cyanopropyl 3-cyanobenzoate
CID 46573563
(4-propoxyphenyl) 3-cyanobenzoate
CID 7747650
propyl 4-[(3-cyanophenyl)methylamino]benzoate
CID 78822819
3-O-octyl 1-O-propyl benzene-1,3-dicarboxylate
CID 91734111
(2-propoxyphenyl) 3-cyanobenzoate
CID 8697756
propyl 3-acetylbenzoate
CID 153251461
[2-(2-ethylanilino)-2-oxoethyl] 3-cyanobenzoate
CID 7454911
(4-ethylphenyl) 3-cyanobenzoate
CID 4814388
[2-(4-ethoxyanilino)-2-oxoethyl] 3-cyanobenzoate
CID 2626294
[2-(4-methylanilino)-2-oxoethyl] 3-cyanobenzoate
CID 2626209
3-O-propanoyl 1-O-propyl benzene-1,3-dicarboxylate
CID 175115088
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318

Frequently Asked Questions

What is the IUPAC name of propyl 3-cyanobenzoate?
The IUPAC name of propyl 3-cyanobenzoate (CID 43389575) is propyl 3-cyanobenzoate.
What is the SMILES notation for propyl 3-cyanobenzoate?
The canonical SMILES for propyl 3-cyanobenzoate is CCCOC(=O)c1cccc(C#N)c1.
What is the InChIKey of propyl 3-cyanobenzoate?
The InChIKey is LJYBDKHZKHMBOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2/c1-2-6-14-11(13)10-5-3-4-9(7-10)8-12/h3-5,7H,2,6H2,1H3.
What are the key properties of propyl 3-cyanobenzoate?
propyl 3-cyanobenzoate has a molecular weight of 189.21 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-cyanobenzoate is sourced from PubChem (CID 43389575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).