[2-(cyanomethyl)phenyl] ethyl carbonate

C11H11NO3 — CID 165430803

IUPAC[2-(cyanomethyl)phenyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccccc1CC#N
InChIInChI=1S/C11H11NO3/c1-2-14-11(13)15-10-6-4-3-5-9(10)7-8-12/h3-6H,2,7H2,1H3
InChIKeyQNZFAUNRIYEISK-UHFFFAOYSA-N
MW205.21 g/mol
LogP2.29
Rot. Bonds3

About [2-(cyanomethyl)phenyl] ethyl carbonate

[2-(cyanomethyl)phenyl] ethyl carbonate (PubChem CID 165430803) has the molecular formula C11H11NO3 and a molecular weight of 205.21 g/mol. Its IUPAC name is [2-(cyanomethyl)phenyl] ethyl carbonate.

Molecular Properties

Compound Name[2-(cyanomethyl)phenyl] ethyl carbonate
PubChem CID165430803
Molecular FormulaC11H11NO3
Molecular Weight205.21 g/mol
Exact Mass205.07
IUPAC Name[2-(cyanomethyl)phenyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccccc1CC#N
InChIInChI=1S/C11H11NO3/c1-2-14-11(13)15-10-6-4-3-5-9(10)7-8-12/h3-6H,2,7H2,1H3
InChIKeyQNZFAUNRIYEISK-UHFFFAOYSA-N
XLogP2.29
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-ethoxycarbonyloxyphenyl)acetic acid
CID 122517223
ethyl 3-(2-ethoxycarbonyloxyphenyl)-2-methylpropanoate
CID 122517254
ethyl (2-heptylphenyl) carbonate
CID 67181360
(2-ethoxycarbonyloxyphenyl) propyl carbonate
CID 171768245
magnesium;2-(2-ethoxycarbonyloxyphenyl)phenolate;chloride
CID 140712283
diethyl 2-[2-(cyanomethyl)-6-methoxyphenyl]propanedioate
CID 134918389
[2-chloro-3-(2-ethoxycarbonyloxyphenyl)propyl] acetate
CID 10494485
azane;dichloroplatinum;2-(2-methoxyphenyl)acetonitrile
CID 87598174
bis(2-propylphenyl) carbonate
CID 66781525
(2-ethylphenyl) methyl carbonate
CID 67179071
chloromethoxycarbonyl 2-ethoxycarbonyloxybenzoate
CID 144553181
[2-(6-cyano-2-fluoro-3-hydroxy-4-propylphenyl)phenyl] ethyl carbonate
CID 50908021

Frequently Asked Questions

What is the IUPAC name of [2-(cyanomethyl)phenyl] ethyl carbonate?
The IUPAC name of [2-(cyanomethyl)phenyl] ethyl carbonate (CID 165430803) is [2-(cyanomethyl)phenyl] ethyl carbonate.
What is the SMILES notation for [2-(cyanomethyl)phenyl] ethyl carbonate?
The canonical SMILES for [2-(cyanomethyl)phenyl] ethyl carbonate is CCOC(=O)Oc1ccccc1CC#N.
What is the InChIKey of [2-(cyanomethyl)phenyl] ethyl carbonate?
The InChIKey is QNZFAUNRIYEISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3/c1-2-14-11(13)15-10-6-4-3-5-9(10)7-8-12/h3-6H,2,7H2,1H3.
What are the key properties of [2-(cyanomethyl)phenyl] ethyl carbonate?
[2-(cyanomethyl)phenyl] ethyl carbonate has a molecular weight of 205.21 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyanomethyl)phenyl] ethyl carbonate is sourced from PubChem (CID 165430803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).