[2-(cyanomethyl)-6-ethylphenyl] acetate

C12H13NO2 — CID 150549275

IUPAC[2-(cyanomethyl)-6-ethylphenyl] acetate
SMILESCCc1cccc(CC#N)c1OC(C)=O
InChIInChI=1S/C12H13NO2/c1-3-10-5-4-6-11(7-8-13)12(10)15-9(2)14/h4-6H,3,7H2,1-2H3
InChIKeyIHNLVORROBNVAM-UHFFFAOYSA-N
MW203.24 g/mol
LogP2.24
Rot. Bonds3

About [2-(cyanomethyl)-6-ethylphenyl] acetate

[2-(cyanomethyl)-6-ethylphenyl] acetate (PubChem CID 150549275) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is [2-(cyanomethyl)-6-ethylphenyl] acetate.

Molecular Properties

Compound Name[2-(cyanomethyl)-6-ethylphenyl] acetate
PubChem CID150549275
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name[2-(cyanomethyl)-6-ethylphenyl] acetate
SMILESCCc1cccc(CC#N)c1OC(C)=O
InChIInChI=1S/C12H13NO2/c1-3-10-5-4-6-11(7-8-13)12(10)15-9(2)14/h4-6H,3,7H2,1-2H3
InChIKeyIHNLVORROBNVAM-UHFFFAOYSA-N
XLogP2.24
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 52.24
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

(2,6-diethylphenyl) acetate
CID 23273842
(2-ethyl-6-formylphenyl) acetate
CID 156902957
2-(2-acetyloxy-3-ethylphenyl)-2-oxoacetic acid
CID 73011832
(2,6-diethyl-4-methylphenyl) acetate
CID 68505166
[2-(cyanomethyl)phenyl] ethyl carbonate
CID 165430803
2-(3-fluoro-2-methoxyphenyl)acetonitrile
CID 46737695
(2,6-dihydroxyphenyl) acetate
CID 19910305
tetrakis(2-acetyloxy-3-prop-2-ynylbenzoate);bis(cobalt(2+));formaldehyde
CID 173146210
(2-methoxy-6-propylphenyl) acetate
CID 170893292
(2-cyano-6-methylphenyl) acetate
CID 91679427
3-(cyanomethyl)-2-methylbenzoic acid
CID 66621142
acetonitrile;phenyl acetate
CID 175488590

Frequently Asked Questions

What is the IUPAC name of [2-(cyanomethyl)-6-ethylphenyl] acetate?
The IUPAC name of [2-(cyanomethyl)-6-ethylphenyl] acetate (CID 150549275) is [2-(cyanomethyl)-6-ethylphenyl] acetate.
What is the SMILES notation for [2-(cyanomethyl)-6-ethylphenyl] acetate?
The canonical SMILES for [2-(cyanomethyl)-6-ethylphenyl] acetate is CCc1cccc(CC#N)c1OC(C)=O.
What is the InChIKey of [2-(cyanomethyl)-6-ethylphenyl] acetate?
The InChIKey is IHNLVORROBNVAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c1-3-10-5-4-6-11(7-8-13)12(10)15-9(2)14/h4-6H,3,7H2,1-2H3.
What are the key properties of [2-(cyanomethyl)-6-ethylphenyl] acetate?
[2-(cyanomethyl)-6-ethylphenyl] acetate has a molecular weight of 203.24 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyanomethyl)-6-ethylphenyl] acetate is sourced from PubChem (CID 150549275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).