[cyano-(3-methylphenyl)methyl] acetate

C11H11NO2 — CID 12617367

IUPAC[cyano-(3-methylphenyl)methyl] acetate
SMILESCC(=O)OC(C#N)c1cccc(C)c1
InChIInChI=1S/C11H11NO2/c1-8-4-3-5-10(6-8)11(7-12)14-9(2)13/h3-6,11H,1-2H3
InChIKeyIHLJZFODMZTEOE-UHFFFAOYSA-N
MW189.21 g/mol
LogP2.12
Rot. Bonds2

About [cyano-(3-methylphenyl)methyl] acetate

[cyano-(3-methylphenyl)methyl] acetate (PubChem CID 12617367) has the molecular formula C11H11NO2 and a molecular weight of 189.21 g/mol. Its IUPAC name is [cyano-(3-methylphenyl)methyl] acetate.

Molecular Properties

Compound Name[cyano-(3-methylphenyl)methyl] acetate
PubChem CID12617367
Molecular FormulaC11H11NO2
Molecular Weight189.21 g/mol
Exact Mass189.08
IUPAC Name[cyano-(3-methylphenyl)methyl] acetate
SMILESCC(=O)OC(C#N)c1cccc(C)c1
InChIInChI=1S/C11H11NO2/c1-8-4-3-5-10(6-8)11(7-12)14-9(2)13/h3-6,11H,1-2H3
InChIKeyIHLJZFODMZTEOE-UHFFFAOYSA-N
XLogP2.12
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(S)-cyano-(3-methylphenyl)methyl] propanoate
CID 76850681
[(R)-cyano-(3-fluorophenyl)methyl] acetate
CID 14451527
[(S)-cyano-(3-methylphenyl)methyl] ethyl carbonate
CID 102577013
[cyano-(2,4,6-trimethylphenyl)methyl] acetate
CID 83534675
[cyano-(4-hydroxy-3,5-diiodophenyl)methyl] acetate
CID 21115294
[2-methylidene-1-(3-methylphenyl)-3-oxobutyl] acetate
CID 102410139
(2S)-2-hydroxy-2-(3-methylphenyl)acetonitrile
CID 12717592
2,2-bis(3-methylphenyl)acetonitrile
CID 71128021
[(S)-cyano-(4-fluoro-3-phenoxyphenyl)methyl] acetate
CID 10107984
1,1-bis(3-methylphenyl)propan-2-one;ethane
CID 145153760
2-bromo-2-(3-methylphenyl)acetonitrile
CID 58786600
(2S)-3-cyclopropyl-2-(3-methylphenyl)-3-oxopropanenitrile
CID 94254516

Frequently Asked Questions

What is the IUPAC name of [cyano-(3-methylphenyl)methyl] acetate?
The IUPAC name of [cyano-(3-methylphenyl)methyl] acetate (CID 12617367) is [cyano-(3-methylphenyl)methyl] acetate.
What is the SMILES notation for [cyano-(3-methylphenyl)methyl] acetate?
The canonical SMILES for [cyano-(3-methylphenyl)methyl] acetate is CC(=O)OC(C#N)c1cccc(C)c1.
What is the InChIKey of [cyano-(3-methylphenyl)methyl] acetate?
The InChIKey is IHLJZFODMZTEOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2/c1-8-4-3-5-10(6-8)11(7-12)14-9(2)13/h3-6,11H,1-2H3.
What are the key properties of [cyano-(3-methylphenyl)methyl] acetate?
[cyano-(3-methylphenyl)methyl] acetate has a molecular weight of 189.21 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [cyano-(3-methylphenyl)methyl] acetate is sourced from PubChem (CID 12617367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).