(4-cyanophenyl) propanoate

C10H9NO2 — CID 643285

IUPAC(4-cyanophenyl) propanoate
SMILESCCC(=O)Oc1ccc(C#N)cc1
InChIInChI=1S/C10H9NO2/c1-2-10(12)13-9-5-3-8(7-11)4-6-9/h3-6H,2H2,1H3
InChIKeyFVOSOTJKWPDYBK-UHFFFAOYSA-N
MW175.19 g/mol
LogP1.87
Rot. Bonds2

About (4-cyanophenyl) propanoate

(4-cyanophenyl) propanoate (PubChem CID 643285) has the molecular formula C10H9NO2 and a molecular weight of 175.19 g/mol. Its IUPAC name is (4-cyanophenyl) propanoate.

Molecular Properties

Compound Name(4-cyanophenyl) propanoate
PubChem CID643285
Molecular FormulaC10H9NO2
Molecular Weight175.19 g/mol
Exact Mass175.06
IUPAC Name(4-cyanophenyl) propanoate
SMILESCCC(=O)Oc1ccc(C#N)cc1
InChIInChI=1S/C10H9NO2/c1-2-10(12)13-9-5-3-8(7-11)4-6-9/h3-6H,2H2,1H3
InChIKeyFVOSOTJKWPDYBK-UHFFFAOYSA-N
XLogP1.87
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-cyanophenyl) 2-(4-ethylphenyl)acetate
CID 175960528
[4-(4-cyanophenyl)phenyl] 2-(4-ethoxyphenoxy)acetate
CID 4222030
(4-cyanophenyl) 4-bromobutanoate
CID 532372
(4-cyanophenyl) 2-(4-chlorophenoxy)acetate
CID 4810628
6-O-(4-cyanophenyl) 1-O-heptyl hexanedioate
CID 91713589
phenyl propanoate
CID 161258381
4-(4-propanoylphenoxy)benzonitrile
CID 103604232
(4-cyanophenyl) 2-(3,4-dimethylphenyl)acetate
CID 4816204
(4-acetamidophenyl) 2-(4-cyanophenoxy)acetate
CID 26681952
(4-cyanophenyl) 6-chlorohexanoate
CID 532385
(4-propanoylphenyl) propanoate
CID 19170728
1-O-(4-cyanophenyl) 5-O-(3-methylbutan-2-yl) pentanedioate
CID 91709134

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl) propanoate?
The IUPAC name of (4-cyanophenyl) propanoate (CID 643285) is (4-cyanophenyl) propanoate.
What is the SMILES notation for (4-cyanophenyl) propanoate?
The canonical SMILES for (4-cyanophenyl) propanoate is CCC(=O)Oc1ccc(C#N)cc1.
What is the InChIKey of (4-cyanophenyl) propanoate?
The InChIKey is FVOSOTJKWPDYBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2/c1-2-10(12)13-9-5-3-8(7-11)4-6-9/h3-6H,2H2,1H3.
What are the key properties of (4-cyanophenyl) propanoate?
(4-cyanophenyl) propanoate has a molecular weight of 175.19 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl) propanoate is sourced from PubChem (CID 643285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).