4-[(2R)-3-oxobutan-2-yl]oxybenzonitrile

C11H11NO2 — CID 6933766

IUPAC4-[(2R)-3-oxobutan-2-yl]oxybenzonitrile
SMILESCC(=O)[C@@H](C)Oc1ccc(C#N)cc1
InChIInChI=1S/C11H11NO2/c1-8(13)9(2)14-11-5-3-10(7-12)4-6-11/h3-6,9H,1-2H3/t9-/m1/s1
InChIKeyUHZAHWXTMDSTLF-SECBINFHSA-N
MW189.21 g/mol
LogP1.91
Rot. Bonds3

About 4-[(2R)-3-oxobutan-2-yl]oxybenzonitrile

4-[(2R)-3-oxobutan-2-yl]oxybenzonitrile (PubChem CID 6933766) has the molecular formula C11H11NO2 and a molecular weight of 189.21 g/mol. Its IUPAC name is 4-[(2R)-3-oxobutan-2-yl]oxybenzonitrile.

Molecular Properties

Compound Name4-[(2R)-3-oxobutan-2-yl]oxybenzonitrile
PubChem CID6933766
Molecular FormulaC11H11NO2
Molecular Weight189.21 g/mol
Exact Mass189.08
IUPAC Name4-[(2R)-3-oxobutan-2-yl]oxybenzonitrile
SMILESCC(=O)[C@@H](C)Oc1ccc(C#N)cc1
InChIInChI=1S/C11H11NO2/c1-8(13)9(2)14-11-5-3-10(7-12)4-6-11/h3-6,9H,1-2H3/t9-/m1/s1
InChIKeyUHZAHWXTMDSTLF-SECBINFHSA-N
XLogP1.91
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 ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(4-cyanophenoxy)propanoic acid
CID 7127729
(3R)-3-[4-[(2S)-3-oxobutan-2-yl]oxyphenoxy]butan-2-one
CID 1489408
4-(3-oxopentan-2-yloxy)benzonitrile
CID 64866744
2-(4-cyanophenoxy)-N,N-dimethylpropanamide
CID 17400502
4-[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]oxybenzonitrile
CID 7503349
4-[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl]oxybenzonitrile
CID 7818685
2-(4-cyanophenoxy)-N,N-diethylpropanamide
CID 43083146
4-[5-(dimethylamino)-3-oxopent-4-en-2-yl]oxybenzonitrile
CID 2769058
2-[4-(4-cyanophenyl)phenoxy]-N-propan-2-ylpropanamide
CID 51183672
(4-cyanophenyl) (2R)-2-(4-chlorophenoxy)propanoate
CID 7913075
2-(4-cyanophenoxy)-3-hydroxybutanoic acid
CID 18408215
(2R)-2-(4-cyanophenoxy)-3-hydroxybutanoic acid
CID 22890132

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-3-oxobutan-2-yl]oxybenzonitrile?
The IUPAC name of 4-[(2R)-3-oxobutan-2-yl]oxybenzonitrile (CID 6933766) is 4-[(2R)-3-oxobutan-2-yl]oxybenzonitrile.
What is the SMILES notation for 4-[(2R)-3-oxobutan-2-yl]oxybenzonitrile?
The canonical SMILES for 4-[(2R)-3-oxobutan-2-yl]oxybenzonitrile is CC(=O)[C@@H](C)Oc1ccc(C#N)cc1.
What is the InChIKey of 4-[(2R)-3-oxobutan-2-yl]oxybenzonitrile?
The InChIKey is UHZAHWXTMDSTLF-SECBINFHSA-N. The full InChI is InChI=1S/C11H11NO2/c1-8(13)9(2)14-11-5-3-10(7-12)4-6-11/h3-6,9H,1-2H3/t9-/m1/s1.
What are the key properties of 4-[(2R)-3-oxobutan-2-yl]oxybenzonitrile?
4-[(2R)-3-oxobutan-2-yl]oxybenzonitrile has a molecular weight of 189.21 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-3-oxobutan-2-yl]oxybenzonitrile is sourced from PubChem (CID 6933766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).