(2S)-2-(3-methoxyphenyl)-3-oxobutanenitrile

C11H11NO2 — CID 6928256

IUPAC(2S)-2-(3-methoxyphenyl)-3-oxobutanenitrile
SMILESCOc1cccc([C@@H](C#N)C(C)=O)c1
InChIInChI=1S/C11H11NO2/c1-8(13)11(7-12)9-4-3-5-10(6-9)14-2/h3-6,11H,1-2H3/t11-/m0/s1
InChIKeyDXKKQRWUBKFFBE-NSHDSACASA-N
MW189.21 g/mol
LogP1.89
Rot. Bonds3

About (2S)-2-(3-methoxyphenyl)-3-oxobutanenitrile

(2S)-2-(3-methoxyphenyl)-3-oxobutanenitrile (PubChem CID 6928256) has the molecular formula C11H11NO2 and a molecular weight of 189.21 g/mol. Its IUPAC name is (2S)-2-(3-methoxyphenyl)-3-oxobutanenitrile.

Molecular Properties

Compound Name(2S)-2-(3-methoxyphenyl)-3-oxobutanenitrile
PubChem CID6928256
Molecular FormulaC11H11NO2
Molecular Weight189.21 g/mol
Exact Mass189.08
IUPAC Name(2S)-2-(3-methoxyphenyl)-3-oxobutanenitrile
SMILESCOc1cccc([C@@H](C#N)C(C)=O)c1
InChIInChI=1S/C11H11NO2/c1-8(13)11(7-12)9-4-3-5-10(6-9)14-2/h3-6,11H,1-2H3/t11-/m0/s1
InChIKeyDXKKQRWUBKFFBE-NSHDSACASA-N
XLogP1.89
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-methoxyphenyl)-4-methyl-3-oxopentanenitrile
CID 61262930
2-(3-methoxyphenyl)-4,4-dimethyl-3-oxopentanenitrile
CID 61262926
(2R)-4,4,4-trifluoro-2-(3-methoxyphenyl)-3-oxobutanenitrile
CID 86318932
2-(3-methoxyphenyl)-5,5-dimethyl-3-oxohexanenitrile
CID 61264033
2-(4-methoxyphenyl)-3-oxobutanenitrile
CID 159061964
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
N-[cyano-(3-methoxyphenyl)methyl]-N-methylacetamide
CID 82114025
(2S)-2-(3-chlorophenyl)-3-oxobutanenitrile
CID 41137898
2-(3-chlorophenyl)-3-(3-methoxyphenyl)-3-oxopropanenitrile
CID 43156780
3-(3-bromothiophen-2-yl)-2-(3-methoxyphenyl)-3-oxopropanenitrile
CID 55240688

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-methoxyphenyl)-3-oxobutanenitrile?
The IUPAC name of (2S)-2-(3-methoxyphenyl)-3-oxobutanenitrile (CID 6928256) is (2S)-2-(3-methoxyphenyl)-3-oxobutanenitrile.
What is the SMILES notation for (2S)-2-(3-methoxyphenyl)-3-oxobutanenitrile?
The canonical SMILES for (2S)-2-(3-methoxyphenyl)-3-oxobutanenitrile is COc1cccc([C@@H](C#N)C(C)=O)c1.
What is the InChIKey of (2S)-2-(3-methoxyphenyl)-3-oxobutanenitrile?
The InChIKey is DXKKQRWUBKFFBE-NSHDSACASA-N. The full InChI is InChI=1S/C11H11NO2/c1-8(13)11(7-12)9-4-3-5-10(6-9)14-2/h3-6,11H,1-2H3/t11-/m0/s1.
What are the key properties of (2S)-2-(3-methoxyphenyl)-3-oxobutanenitrile?
(2S)-2-(3-methoxyphenyl)-3-oxobutanenitrile has a molecular weight of 189.21 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-methoxyphenyl)-3-oxobutanenitrile is sourced from PubChem (CID 6928256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).