2-acetyl-2-phenylpentanenitrile

C13H15NO — CID 66432570

IUPAC2-acetyl-2-phenylpentanenitrile
SMILESCCCC(C#N)(C(C)=O)c1ccccc1
InChIInChI=1S/C13H15NO/c1-3-9-13(10-14,11(2)15)12-7-5-4-6-8-12/h4-8H,3,9H2,1-2H3
InChIKeyOJMGAZISCYGNRV-UHFFFAOYSA-N
MW201.27 g/mol
LogP2.84
Rot. Bonds4

About 2-acetyl-2-phenylpentanenitrile

2-acetyl-2-phenylpentanenitrile (PubChem CID 66432570) has the molecular formula C13H15NO and a molecular weight of 201.27 g/mol. Its IUPAC name is 2-acetyl-2-phenylpentanenitrile.

Molecular Properties

Compound Name2-acetyl-2-phenylpentanenitrile
PubChem CID66432570
Molecular FormulaC13H15NO
Molecular Weight201.27 g/mol
Exact Mass201.12
IUPAC Name2-acetyl-2-phenylpentanenitrile
SMILESCCCC(C#N)(C(C)=O)c1ccccc1
InChIInChI=1S/C13H15NO/c1-3-9-13(10-14,11(2)15)12-7-5-4-6-8-12/h4-8H,3,9H2,1-2H3
InChIKeyOJMGAZISCYGNRV-UHFFFAOYSA-N
XLogP2.84
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-chloroethyl)-3-oxo-2-phenylbutanenitrile
CID 83261396
3-oxo-2-phenyl-2-(2-thiophen-2-ylethyl)butanenitrile
CID 66430725
3-O-(2-cyano-2-phenylpentanoyl) 1-O-ethyl propanedioate
CID 154308727
2-[(2-fluorophenyl)methyl]-3-oxo-2-phenylbutanenitrile
CID 66431752
methyl (2S)-2-cyano-2-phenylbutanoate
CID 12851218
(3S)-3-methyl-3-phenylhexan-2-one
CID 54421490
4-cyano-4-phenylheptanoic acid
CID 13260830
2-phenyl-2-propylpentanenitrile
CID 12754193
3-oxo-2-phenyl-2-(1,3-thiazol-5-ylmethyl)butanenitrile
CID 112645130
ethyl 4-bromo-2-cyano-2-phenylbutanoate
CID 135041307
2-[(2-chloro-4-methylphenyl)methyl]-3-oxo-2-phenylbutanenitrile
CID 106870514
2-[(4-fluoro-2-methylphenyl)methyl]-3-oxo-2-phenylbutanenitrile
CID 114349730

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-2-phenylpentanenitrile?
The IUPAC name of 2-acetyl-2-phenylpentanenitrile (CID 66432570) is 2-acetyl-2-phenylpentanenitrile.
What is the SMILES notation for 2-acetyl-2-phenylpentanenitrile?
The canonical SMILES for 2-acetyl-2-phenylpentanenitrile is CCCC(C#N)(C(C)=O)c1ccccc1.
What is the InChIKey of 2-acetyl-2-phenylpentanenitrile?
The InChIKey is OJMGAZISCYGNRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO/c1-3-9-13(10-14,11(2)15)12-7-5-4-6-8-12/h4-8H,3,9H2,1-2H3.
What are the key properties of 2-acetyl-2-phenylpentanenitrile?
2-acetyl-2-phenylpentanenitrile has a molecular weight of 201.27 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-2-phenylpentanenitrile is sourced from PubChem (CID 66432570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).