(4-cyano-2-ethenylphenyl) acetate

C11H9NO2 — CID 10631434

IUPAC(4-cyano-2-ethenylphenyl) acetate
SMILESC=Cc1cc(C#N)ccc1OC(C)=O
InChIInChI=1S/C11H9NO2/c1-3-10-6-9(7-12)4-5-11(10)14-8(2)13/h3-6H,1H2,2H3
InChIKeyBFUDNNXRWHJBOC-UHFFFAOYSA-N
MW187.20 g/mol
LogP2.13
Rot. Bonds2

About (4-cyano-2-ethenylphenyl) acetate

(4-cyano-2-ethenylphenyl) acetate (PubChem CID 10631434) has the molecular formula C11H9NO2 and a molecular weight of 187.20 g/mol. Its IUPAC name is (4-cyano-2-ethenylphenyl) acetate.

Molecular Properties

Compound Name(4-cyano-2-ethenylphenyl) acetate
PubChem CID10631434
Molecular FormulaC11H9NO2
Molecular Weight187.20 g/mol
Exact Mass187.06
IUPAC Name(4-cyano-2-ethenylphenyl) acetate
SMILESC=Cc1cc(C#N)ccc1OC(C)=O
InChIInChI=1S/C11H9NO2/c1-3-10-6-9(7-12)4-5-11(10)14-8(2)13/h3-6H,1H2,2H3
InChIKeyBFUDNNXRWHJBOC-UHFFFAOYSA-N
XLogP2.13
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.20
LogP ≤ 52.13
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

(2,4-dicyanophenyl) acetate
CID 86110508
[4-cyano-2-(2-phenylethynyl)phenyl] acetate
CID 68680936
benzene;(2-ethenylphenyl) acetate
CID 175577038
(2-acetyloxy-4-ethenylphenyl) acetate
CID 11401740
[2-bromo-5-[4-(4-cyanophenoxy)-2-formylphenoxy]phenyl] acetate
CID 175674958
[2-acetyloxy-4-[cyano(hydroxy)methyl]phenyl] acetate
CID 154122204
3-[(Z)-hydroxyiminomethyl]-4-methoxybenzonitrile
CID 87293148
(2,3-dicyano-4-hydroxyphenyl) acetate
CID 69337049
(3-acetyloxy-4-ethenylphenyl) 2,2-dimethylpropanoate
CID 10730185
(2,3-diacetyloxy-5-ethenylphenyl) acetate
CID 54549973
3-ethenoxy-4-methoxybenzonitrile
CID 45091196
4-acetyl-3-methoxybenzonitrile
CID 70047109

Frequently Asked Questions

What is the IUPAC name of (4-cyano-2-ethenylphenyl) acetate?
The IUPAC name of (4-cyano-2-ethenylphenyl) acetate (CID 10631434) is (4-cyano-2-ethenylphenyl) acetate.
What is the SMILES notation for (4-cyano-2-ethenylphenyl) acetate?
The canonical SMILES for (4-cyano-2-ethenylphenyl) acetate is C=Cc1cc(C#N)ccc1OC(C)=O.
What is the InChIKey of (4-cyano-2-ethenylphenyl) acetate?
The InChIKey is BFUDNNXRWHJBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO2/c1-3-10-6-9(7-12)4-5-11(10)14-8(2)13/h3-6H,1H2,2H3.
What are the key properties of (4-cyano-2-ethenylphenyl) acetate?
(4-cyano-2-ethenylphenyl) acetate has a molecular weight of 187.20 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-2-ethenylphenyl) acetate is sourced from PubChem (CID 10631434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).