(2S)-2-(4-ethoxy-2-methylphenyl)-3-oxobutanenitrile

C13H15NO2 — CID 97359073

IUPAC(2S)-2-(4-ethoxy-2-methylphenyl)-3-oxobutanenitrile
SMILESCCOc1ccc([C@@H](C#N)C(C)=O)c(C)c1
InChIInChI=1S/C13H15NO2/c1-4-16-11-5-6-12(9(2)7-11)13(8-14)10(3)15/h5-7,13H,4H2,1-3H3/t13-/m0/s1
InChIKeyDJKFUWGICHFSMF-ZDUSSCGKSA-N
MW217.27 g/mol
LogP2.59
Rot. Bonds4

About (2S)-2-(4-ethoxy-2-methylphenyl)-3-oxobutanenitrile

(2S)-2-(4-ethoxy-2-methylphenyl)-3-oxobutanenitrile (PubChem CID 97359073) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is (2S)-2-(4-ethoxy-2-methylphenyl)-3-oxobutanenitrile.

Molecular Properties

Compound Name(2S)-2-(4-ethoxy-2-methylphenyl)-3-oxobutanenitrile
PubChem CID97359073
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name(2S)-2-(4-ethoxy-2-methylphenyl)-3-oxobutanenitrile
SMILESCCOc1ccc([C@@H](C#N)C(C)=O)c(C)c1
InChIInChI=1S/C13H15NO2/c1-4-16-11-5-6-12(9(2)7-11)13(8-14)10(3)15/h5-7,13H,4H2,1-3H3/t13-/m0/s1
InChIKeyDJKFUWGICHFSMF-ZDUSSCGKSA-N
XLogP2.59
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,4-dimethoxyphenyl)-3-oxobutanenitrile
CID 18406989
2-cyano-2-(4-ethoxyphenyl)acetic acid
CID 63272630
2-(1-chloro-2-oxopropyl)-4-ethoxybenzonitrile
CID 131325053
[[1-cyano-1-(4-methoxy-2-methylphenyl)propan-2-ylidene]amino]urea
CID 91531695
3-imino-2-(4-methoxy-2-methylphenyl)butanenitrile;propylurea
CID 143055722
2-methyl-3-(3-methyl-4-propan-2-ylphenoxy)propanenitrile
CID 43367430
3-(4-ethoxy-2-methylphenyl)sulfonylpropanenitrile
CID 71563431
2-(3-ethoxyphenyl)-4-oxopentanenitrile
CID 175669256
1-bromo-1-(4-ethoxy-2-iodophenyl)propan-2-one
CID 131480490
2-(1-methylbenzimidazol-2-yl)-4-(3-methyl-4-propan-2-ylphenoxy)-3-oxobutanenitrile
CID 3442669
1-(2,5-diethoxyphenyl)ethanone
CID 4075332
2-(4-methoxyphenyl)-3-oxobutanenitrile
CID 159061964

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-ethoxy-2-methylphenyl)-3-oxobutanenitrile?
The IUPAC name of (2S)-2-(4-ethoxy-2-methylphenyl)-3-oxobutanenitrile (CID 97359073) is (2S)-2-(4-ethoxy-2-methylphenyl)-3-oxobutanenitrile.
What is the SMILES notation for (2S)-2-(4-ethoxy-2-methylphenyl)-3-oxobutanenitrile?
The canonical SMILES for (2S)-2-(4-ethoxy-2-methylphenyl)-3-oxobutanenitrile is CCOc1ccc([C@@H](C#N)C(C)=O)c(C)c1.
What is the InChIKey of (2S)-2-(4-ethoxy-2-methylphenyl)-3-oxobutanenitrile?
The InChIKey is DJKFUWGICHFSMF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H15NO2/c1-4-16-11-5-6-12(9(2)7-11)13(8-14)10(3)15/h5-7,13H,4H2,1-3H3/t13-/m0/s1.
What are the key properties of (2S)-2-(4-ethoxy-2-methylphenyl)-3-oxobutanenitrile?
(2S)-2-(4-ethoxy-2-methylphenyl)-3-oxobutanenitrile has a molecular weight of 217.27 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-ethoxy-2-methylphenyl)-3-oxobutanenitrile is sourced from PubChem (CID 97359073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).