2-(3-methoxyphenyl)-4,4-dimethyl-3-oxopentanenitrile

C14H17NO2 — CID 61262926

IUPAC2-(3-methoxyphenyl)-4,4-dimethyl-3-oxopentanenitrile
SMILESCOc1cccc(C(C#N)C(=O)C(C)(C)C)c1
InChIInChI=1S/C14H17NO2/c1-14(2,3)13(16)12(9-15)10-6-5-7-11(8-10)17-4/h5-8,12H,1-4H3
InChIKeyWBHDAXUFAVBINU-UHFFFAOYSA-N
MW231.29 g/mol
LogP2.92
Rot. Bonds3

About 2-(3-methoxyphenyl)-4,4-dimethyl-3-oxopentanenitrile

2-(3-methoxyphenyl)-4,4-dimethyl-3-oxopentanenitrile (PubChem CID 61262926) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)-4,4-dimethyl-3-oxopentanenitrile.

Molecular Properties

Compound Name2-(3-methoxyphenyl)-4,4-dimethyl-3-oxopentanenitrile
PubChem CID61262926
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Name2-(3-methoxyphenyl)-4,4-dimethyl-3-oxopentanenitrile
SMILESCOc1cccc(C(C#N)C(=O)C(C)(C)C)c1
InChIInChI=1S/C14H17NO2/c1-14(2,3)13(16)12(9-15)10-6-5-7-11(8-10)17-4/h5-8,12H,1-4H3
InChIKeyWBHDAXUFAVBINU-UHFFFAOYSA-N
XLogP2.92
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-4,4,4-trifluoro-2-(3-methoxyphenyl)-3-oxobutanenitrile
CID 86318932
(2S)-2-(3-methoxyphenyl)-3-oxobutanenitrile
CID 6928256
2-(3-methoxyphenyl)-5,5-dimethyl-3-oxohexanenitrile
CID 61264033
2-(3-methoxyphenyl)-4-methyl-3-oxopentanenitrile
CID 61262930
ethyl 3-cyano-3-(3-methoxyphenyl)-2-oxopropanoate
CID 66490672
2-(3-methoxyphenyl)-3-oxo-4-propylheptanenitrile
CID 82984266
3-(2,3-dimethylphenyl)-2-(3-methoxyphenyl)-3-oxopropanenitrile
CID 61264032
2-(3-chlorophenyl)-3-(3-methoxyphenyl)-3-oxopropanenitrile
CID 43156780
3-(3-bromothiophen-2-yl)-2-(3-methoxyphenyl)-3-oxopropanenitrile
CID 55240688
2-(3-methoxyphenyl)-3-(2-methylcyclopentyl)-3-oxopropanenitrile
CID 107179057
3-(3-bromo-2-fluorophenyl)-2-(3-methoxyphenyl)-3-oxopropanenitrile
CID 107955248
N-[cyano-(3-methoxyphenyl)methyl]-N-methylacetamide
CID 82114025

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenyl)-4,4-dimethyl-3-oxopentanenitrile?
The IUPAC name of 2-(3-methoxyphenyl)-4,4-dimethyl-3-oxopentanenitrile (CID 61262926) is 2-(3-methoxyphenyl)-4,4-dimethyl-3-oxopentanenitrile.
What is the SMILES notation for 2-(3-methoxyphenyl)-4,4-dimethyl-3-oxopentanenitrile?
The canonical SMILES for 2-(3-methoxyphenyl)-4,4-dimethyl-3-oxopentanenitrile is COc1cccc(C(C#N)C(=O)C(C)(C)C)c1.
What is the InChIKey of 2-(3-methoxyphenyl)-4,4-dimethyl-3-oxopentanenitrile?
The InChIKey is WBHDAXUFAVBINU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-14(2,3)13(16)12(9-15)10-6-5-7-11(8-10)17-4/h5-8,12H,1-4H3.
What are the key properties of 2-(3-methoxyphenyl)-4,4-dimethyl-3-oxopentanenitrile?
2-(3-methoxyphenyl)-4,4-dimethyl-3-oxopentanenitrile has a molecular weight of 231.29 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyphenyl)-4,4-dimethyl-3-oxopentanenitrile is sourced from PubChem (CID 61262926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).