methyl 3-(2-cyanophenoxy)butanoate

C12H13NO3 — CID 43536058

IUPACmethyl 3-(2-cyanophenoxy)butanoate
SMILESCOC(=O)CC(C)Oc1ccccc1C#N
InChIInChI=1S/C12H13NO3/c1-9(7-12(14)15-2)16-11-6-4-3-5-10(11)8-13/h3-6,9H,7H2,1-2H3
InChIKeyFCHYZIZJRQAQOB-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.89
Rot. Bonds4

About methyl 3-(2-cyanophenoxy)butanoate

methyl 3-(2-cyanophenoxy)butanoate (PubChem CID 43536058) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is methyl 3-(2-cyanophenoxy)butanoate.

Molecular Properties

Compound Namemethyl 3-(2-cyanophenoxy)butanoate
PubChem CID43536058
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Namemethyl 3-(2-cyanophenoxy)butanoate
SMILESCOC(=O)CC(C)Oc1ccccc1C#N
InChIInChI=1S/C12H13NO3/c1-9(7-12(14)15-2)16-11-6-4-3-5-10(11)8-13/h3-6,9H,7H2,1-2H3
InChIKeyFCHYZIZJRQAQOB-UHFFFAOYSA-N
XLogP1.89
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(2-cyanophenoxy)propanoate
CID 21465360
methyl 2-[2-(2-cyanophenoxy)propanoyl-methylamino]acetate
CID 43423964
methyl 2-[2-(2-cyanophenoxy)propanoyl-propan-2-ylamino]acetate
CID 78884771
2-(2-cyanophenoxy)-N-methylsulfonylpropanamide
CID 47232876
2-(2-cyanophenoxy)-N-[(2S)-2-hydroxypropyl]propanamide
CID 83030552
ethane;propane;2-propan-2-yloxybenzonitrile
CID 145341858
2-(1-cyanoethoxy)benzonitrile
CID 60644293
2-(2-cyanophenoxy)-N-(2-hydroxy-2-methylpropyl)propanamide
CID 65110496
N-(2-amino-2-oxoethoxy)-2-(2-cyanophenoxy)propanamide
CID 112550843
2-(2-cyanophenoxy)-N-(4-hydroxybutyl)propanamide
CID 106843130
ethyl N-[[(2S)-2-(2-cyanophenoxy)propanoyl]amino]carbamate
CID 37002364
2-[2-(2-cyanophenoxy)propanoylamino]butanoic acid
CID 43469183

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-cyanophenoxy)butanoate?
The IUPAC name of methyl 3-(2-cyanophenoxy)butanoate (CID 43536058) is methyl 3-(2-cyanophenoxy)butanoate.
What is the SMILES notation for methyl 3-(2-cyanophenoxy)butanoate?
The canonical SMILES for methyl 3-(2-cyanophenoxy)butanoate is COC(=O)CC(C)Oc1ccccc1C#N.
What is the InChIKey of methyl 3-(2-cyanophenoxy)butanoate?
The InChIKey is FCHYZIZJRQAQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-9(7-12(14)15-2)16-11-6-4-3-5-10(11)8-13/h3-6,9H,7H2,1-2H3.
What are the key properties of methyl 3-(2-cyanophenoxy)butanoate?
methyl 3-(2-cyanophenoxy)butanoate has a molecular weight of 219.24 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-cyanophenoxy)butanoate is sourced from PubChem (CID 43536058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).