2-acetyl-7-phenylheptanenitrile

C15H19NO — CID 12826152

IUPAC2-acetyl-7-phenylheptanenitrile
SMILESCC(=O)C(C#N)CCCCCc1ccccc1
InChIInChI=1S/C15H19NO/c1-13(17)15(12-16)11-7-3-6-10-14-8-4-2-5-9-14/h2,4-5,8-9,15H,3,6-7,10-11H2,1H3
InChIKeyVZTNQYCNTAEODP-UHFFFAOYSA-N
MW229.32 g/mol
LogP3.52
Rot. Bonds7

About 2-acetyl-7-phenylheptanenitrile

2-acetyl-7-phenylheptanenitrile (PubChem CID 12826152) has the molecular formula C15H19NO and a molecular weight of 229.32 g/mol. Its IUPAC name is 2-acetyl-7-phenylheptanenitrile.

Molecular Properties

Compound Name2-acetyl-7-phenylheptanenitrile
PubChem CID12826152
Molecular FormulaC15H19NO
Molecular Weight229.32 g/mol
Exact Mass229.15
IUPAC Name2-acetyl-7-phenylheptanenitrile
SMILESCC(=O)C(C#N)CCCCCc1ccccc1
InChIInChI=1S/C15H19NO/c1-13(17)15(12-16)11-7-3-6-10-14-8-4-2-5-9-14/h2,4-5,8-9,15H,3,6-7,10-11H2,1H3
InChIKeyVZTNQYCNTAEODP-UHFFFAOYSA-N
XLogP3.52
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-benzyl-3-oxobutanenitrile;hydrate
CID 22323303
ethyl 2-cyano-5-phenylpentanoate
CID 14921743
2-(8-phenyloctyl)propanedioic acid
CID 20544236
15-phenylpentadecane-1,1-diol
CID 139927269
2-amino-7-phenylheptanoic acid
CID 85132413
3-methyl-6-phenylhexan-2-one
CID 59396975
7-phenyl-2-propan-2-ylheptanoic acid
CID 15660880
2-(2-cyanoethyl)-6-phenylhexanoic acid
CID 172865631
(2S)-2-acetamido-7-phenylheptanoic acid
CID 129362724
2-hydroxy-8-phenyloctanamide
CID 66822616
2-benzoyl-11-phenylundecanoic acid
CID 54512178
6-phenylhexan-2-yl hydrogen carbonate
CID 67179658

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-7-phenylheptanenitrile?
The IUPAC name of 2-acetyl-7-phenylheptanenitrile (CID 12826152) is 2-acetyl-7-phenylheptanenitrile.
What is the SMILES notation for 2-acetyl-7-phenylheptanenitrile?
The canonical SMILES for 2-acetyl-7-phenylheptanenitrile is CC(=O)C(C#N)CCCCCc1ccccc1.
What is the InChIKey of 2-acetyl-7-phenylheptanenitrile?
The InChIKey is VZTNQYCNTAEODP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO/c1-13(17)15(12-16)11-7-3-6-10-14-8-4-2-5-9-14/h2,4-5,8-9,15H,3,6-7,10-11H2,1H3.
What are the key properties of 2-acetyl-7-phenylheptanenitrile?
2-acetyl-7-phenylheptanenitrile has a molecular weight of 229.32 g/mol, XLogP of 3.52, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-7-phenylheptanenitrile is sourced from PubChem (CID 12826152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).