2-benzyl-3-oxobutanenitrile;hydrate

C11H13NO2 — CID 22323303

IUPAC2-benzyl-3-oxobutanenitrile;hydrate
SMILESCC(=O)C(C#N)Cc1ccccc1.O
InChIInChI=1S/C11H11NO.H2O/c1-9(13)11(8-12)7-10-5-3-2-4-6-10;/h2-6,11H,7H2,1H3;1H2
InChIKeyPRFQMFKHEJAUFJ-UHFFFAOYSA-N
MW191.23 g/mol
LogP1.13
Rot. Bonds3

About 2-benzyl-3-oxobutanenitrile;hydrate

2-benzyl-3-oxobutanenitrile;hydrate (PubChem CID 22323303) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is 2-benzyl-3-oxobutanenitrile;hydrate.

Molecular Properties

Compound Name2-benzyl-3-oxobutanenitrile;hydrate
PubChem CID22323303
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name2-benzyl-3-oxobutanenitrile;hydrate
SMILESCC(=O)C(C#N)Cc1ccccc1.O
InChIInChI=1S/C11H11NO.H2O/c1-9(13)11(8-12)7-10-5-3-2-4-6-10;/h2-6,11H,7H2,1H3;1H2
InChIKeyPRFQMFKHEJAUFJ-UHFFFAOYSA-N
XLogP1.13
TPSA72.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_keto_A(2)', 'substructure': 'N/A'}

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Related Compounds

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4-(2-cyano-3-phenylpropanoyl)benzonitrile
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2-cyano-N-[(1-methylpyrazol-3-yl)methyl]-3-phenylpropanamide
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2-cyano-N-(2-methoxy-2-methylpropyl)-3-phenylpropanamide
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sodium;(2R)-2-amino-3-phenylpropanoic acid;chloride
CID 174870632
CID 70476310
CID 70476310
(3S)-3-chloro-4-phenylbutan-2-one
CID 93194172
2-amino-3-phenylpropanoic acid;ethane
CID 91596942
(2S)-2-amino-3-phenylpropanoic acid;(2R)-2-amino-3-phenylpropanoic acid;ethane
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2-benzyl-3-oxo-3-[4-(trifluoromethyl)phenyl]propanenitrile
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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-oxobutanenitrile;hydrate?
The IUPAC name of 2-benzyl-3-oxobutanenitrile;hydrate (CID 22323303) is 2-benzyl-3-oxobutanenitrile;hydrate.
What is the SMILES notation for 2-benzyl-3-oxobutanenitrile;hydrate?
The canonical SMILES for 2-benzyl-3-oxobutanenitrile;hydrate is CC(=O)C(C#N)Cc1ccccc1.O.
What is the InChIKey of 2-benzyl-3-oxobutanenitrile;hydrate?
The InChIKey is PRFQMFKHEJAUFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO.H2O/c1-9(13)11(8-12)7-10-5-3-2-4-6-10;/h2-6,11H,7H2,1H3;1H2.
What are the key properties of 2-benzyl-3-oxobutanenitrile;hydrate?
2-benzyl-3-oxobutanenitrile;hydrate has a molecular weight of 191.23 g/mol, XLogP of 1.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-oxobutanenitrile;hydrate is sourced from PubChem (CID 22323303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).