2-(4-methoxy-3-propan-2-ylphenyl)-3-oxobutanenitrile

C14H17NO2 — CID 82115825

IUPAC2-(4-methoxy-3-propan-2-ylphenyl)-3-oxobutanenitrile
SMILESCOc1ccc(C(C#N)C(C)=O)cc1C(C)C
InChIInChI=1S/C14H17NO2/c1-9(2)12-7-11(5-6-14(12)17-4)13(8-15)10(3)16/h5-7,9,13H,1-4H3
InChIKeyKXVRLMFTODCYIE-UHFFFAOYSA-N
MW231.29 g/mol
LogP3.01
Rot. Bonds4

About 2-(4-methoxy-3-propan-2-ylphenyl)-3-oxobutanenitrile

2-(4-methoxy-3-propan-2-ylphenyl)-3-oxobutanenitrile (PubChem CID 82115825) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is 2-(4-methoxy-3-propan-2-ylphenyl)-3-oxobutanenitrile.

Molecular Properties

Compound Name2-(4-methoxy-3-propan-2-ylphenyl)-3-oxobutanenitrile
PubChem CID82115825
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Name2-(4-methoxy-3-propan-2-ylphenyl)-3-oxobutanenitrile
SMILESCOc1ccc(C(C#N)C(C)=O)cc1C(C)C
InChIInChI=1S/C14H17NO2/c1-9(2)12-7-11(5-6-14(12)17-4)13(8-15)10(3)16/h5-7,9,13H,1-4H3
InChIKeyKXVRLMFTODCYIE-UHFFFAOYSA-N
XLogP3.01
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-bromo-4-methoxyphenyl)-3-oxobutanenitrile
CID 44519211
2-(4-methoxyphenyl)-3-oxobutanenitrile
CID 159061964
2-(4-methoxy-3-methylphenyl)-4-methyl-3-oxopentanenitrile
CID 82115822
(2S)-2-(3,4-dichlorophenyl)-3-oxobutanenitrile
CID 86325553
(2S)-2-(3-methoxyphenyl)-3-oxobutanenitrile
CID 6928256
2-(2,4-dimethoxyphenyl)-3-oxobutanenitrile
CID 18406989
5-amino-5-(4-methoxy-3-propan-2-ylphenyl)pentan-2-one
CID 116940680
2-[amino-(4-methoxy-3-propan-2-ylphenyl)methyl]butanenitrile
CID 116946160
4-cyano-4-(2-methoxy-5-propan-2-ylphenyl)butanoic acid
CID 112519287
(2S)-2-(4-chlorophenyl)-3-oxobutanenitrile
CID 773172
methyl 2-cyano-2-(4-methoxy-3-methylphenyl)acetate
CID 82114134
2-cyano-2-(3-ethyl-4-methoxyphenyl)acetic acid
CID 82114135

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-3-propan-2-ylphenyl)-3-oxobutanenitrile?
The IUPAC name of 2-(4-methoxy-3-propan-2-ylphenyl)-3-oxobutanenitrile (CID 82115825) is 2-(4-methoxy-3-propan-2-ylphenyl)-3-oxobutanenitrile.
What is the SMILES notation for 2-(4-methoxy-3-propan-2-ylphenyl)-3-oxobutanenitrile?
The canonical SMILES for 2-(4-methoxy-3-propan-2-ylphenyl)-3-oxobutanenitrile is COc1ccc(C(C#N)C(C)=O)cc1C(C)C.
What is the InChIKey of 2-(4-methoxy-3-propan-2-ylphenyl)-3-oxobutanenitrile?
The InChIKey is KXVRLMFTODCYIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-9(2)12-7-11(5-6-14(12)17-4)13(8-15)10(3)16/h5-7,9,13H,1-4H3.
What are the key properties of 2-(4-methoxy-3-propan-2-ylphenyl)-3-oxobutanenitrile?
2-(4-methoxy-3-propan-2-ylphenyl)-3-oxobutanenitrile has a molecular weight of 231.29 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-3-propan-2-ylphenyl)-3-oxobutanenitrile is sourced from PubChem (CID 82115825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).