2-methyl-3-phenylpropanoyl cyanide

C11H11NO — CID 130030635

IUPAC2-methyl-3-phenylpropanoyl cyanide
SMILESCC(Cc1ccccc1)C(=O)C#N
InChIInChI=1S/C11H11NO/c1-9(11(13)8-12)7-10-5-3-2-4-6-10/h2-6,9H,7H2,1H3
InChIKeyZVGKOWNNRNXJAT-UHFFFAOYSA-N
MW173.22 g/mol
LogP1.96
Rot. Bonds3

About 2-methyl-3-phenylpropanoyl cyanide

2-methyl-3-phenylpropanoyl cyanide (PubChem CID 130030635) has the molecular formula C11H11NO and a molecular weight of 173.22 g/mol. Its IUPAC name is 2-methyl-3-phenylpropanoyl cyanide.

Molecular Properties

Compound Name2-methyl-3-phenylpropanoyl cyanide
PubChem CID130030635
Molecular FormulaC11H11NO
Molecular Weight173.22 g/mol
Exact Mass173.08
IUPAC Name2-methyl-3-phenylpropanoyl cyanide
SMILESCC(Cc1ccccc1)C(=O)C#N
InChIInChI=1S/C11H11NO/c1-9(11(13)8-12)7-10-5-3-2-4-6-10/h2-6,9H,7H2,1H3
InChIKeyZVGKOWNNRNXJAT-UHFFFAOYSA-N
XLogP1.96
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.22
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_cyanide', 'substructure': 'N/A'}

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Related Compounds

N-cyano-2-methyl-3-phenylpropanamide
CID 14174699
ethane;2-methyl-3-phenylpropanoic acid
CID 90856303
calcium 2-methyl-3-phenylpropanoic acid
CID 51348696
CID 20537348
CID 20537348
(2-methyl-3-phenylpropanoyl) 2-methyl-3-phenylpropanoate
CID 170643388
methyl 2-methyl-3-phenylpropanoate
CID 11105919
4-chloro-2-methyl-1-phenylpentan-3-one
CID 15444575
2-benzyl-3-oxobutanenitrile;hydrate
CID 22323303
4-methyl-5-phenylpent-1-en-3-one
CID 21353103
N-ethyl-2-methyl-3-phenylpropanamide
CID 58846627
4-methyl-3-oxo-5-phenylpentanoate
CID 23004149
oxalic acid;1-phenylpropan-2-ol
CID 162336088

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-phenylpropanoyl cyanide?
The IUPAC name of 2-methyl-3-phenylpropanoyl cyanide (CID 130030635) is 2-methyl-3-phenylpropanoyl cyanide.
What is the SMILES notation for 2-methyl-3-phenylpropanoyl cyanide?
The canonical SMILES for 2-methyl-3-phenylpropanoyl cyanide is CC(Cc1ccccc1)C(=O)C#N.
What is the InChIKey of 2-methyl-3-phenylpropanoyl cyanide?
The InChIKey is ZVGKOWNNRNXJAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO/c1-9(11(13)8-12)7-10-5-3-2-4-6-10/h2-6,9H,7H2,1H3.
What are the key properties of 2-methyl-3-phenylpropanoyl cyanide?
2-methyl-3-phenylpropanoyl cyanide has a molecular weight of 173.22 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-phenylpropanoyl cyanide is sourced from PubChem (CID 130030635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).