[cyano-(2,3-dimethylphenyl)methyl] ethyl carbonate

C13H15NO3 — CID 134870705

IUPAC[cyano-(2,3-dimethylphenyl)methyl] ethyl carbonate
SMILESCCOC(=O)OC(C#N)c1cccc(C)c1C
InChIInChI=1S/C13H15NO3/c1-4-16-13(15)17-12(8-14)11-7-5-6-9(2)10(11)3/h5-7,12H,4H2,1-3H3
InChIKeyNWPYFQOKSBTOBJ-UHFFFAOYSA-N
MW233.27 g/mol
LogP3.04
Rot. Bonds3

About [cyano-(2,3-dimethylphenyl)methyl] ethyl carbonate

[cyano-(2,3-dimethylphenyl)methyl] ethyl carbonate (PubChem CID 134870705) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is [cyano-(2,3-dimethylphenyl)methyl] ethyl carbonate.

Molecular Properties

Compound Name[cyano-(2,3-dimethylphenyl)methyl] ethyl carbonate
PubChem CID134870705
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name[cyano-(2,3-dimethylphenyl)methyl] ethyl carbonate
SMILESCCOC(=O)OC(C#N)c1cccc(C)c1C
InChIInChI=1S/C13H15NO3/c1-4-16-13(15)17-12(8-14)11-7-5-6-9(2)10(11)3/h5-7,12H,4H2,1-3H3
InChIKeyNWPYFQOKSBTOBJ-UHFFFAOYSA-N
XLogP3.04
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-Methoxy-2-phenylacetonitrile
CID 320056
(R)-alpha-Acetoxyphenylacetonitrile
CID 11041226
gamma-Methoxybenzenebutanenitrile
CID 97991
gamma-Ethoxybenzenebutanenitrile
CID 97967
2-(Methoxymethyl)benzonitrile
CID 13743590
[(S)-cyano-(4-fluorophenyl)methyl] acetate
CID 12012411
[(S)-cyano-(2-fluorophenyl)methyl] acetate
CID 12012412
Cyano(phenyl)methyl ethyl carbonate
CID 231881
Cyano(phenyl)methyl acetate
CID 253159
o-Acetyl (s)-mandelonitrile
CID 9898969
Ethyl 1-phenylbut-3-enyl carbonate
CID 10998558
Ethenyl 1-phenylethyl carbonate
CID 11008749

Frequently Asked Questions

What is the IUPAC name of [cyano-(2,3-dimethylphenyl)methyl] ethyl carbonate?
The IUPAC name of [cyano-(2,3-dimethylphenyl)methyl] ethyl carbonate (CID 134870705) is [cyano-(2,3-dimethylphenyl)methyl] ethyl carbonate.
What is the SMILES notation for [cyano-(2,3-dimethylphenyl)methyl] ethyl carbonate?
The canonical SMILES for [cyano-(2,3-dimethylphenyl)methyl] ethyl carbonate is CCOC(=O)OC(C#N)c1cccc(C)c1C.
What is the InChIKey of [cyano-(2,3-dimethylphenyl)methyl] ethyl carbonate?
The InChIKey is NWPYFQOKSBTOBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-4-16-13(15)17-12(8-14)11-7-5-6-9(2)10(11)3/h5-7,12H,4H2,1-3H3.
What are the key properties of [cyano-(2,3-dimethylphenyl)methyl] ethyl carbonate?
[cyano-(2,3-dimethylphenyl)methyl] ethyl carbonate has a molecular weight of 233.27 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [cyano-(2,3-dimethylphenyl)methyl] ethyl carbonate is sourced from PubChem (CID 134870705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).