3-oxo-6-phenylmethoxyhexanenitrile

C13H15NO2 — CID 14769837

IUPAC3-oxo-6-phenylmethoxyhexanenitrile
SMILESN#CCC(=O)CCCOCc1ccccc1
InChIInChI=1S/C13H15NO2/c14-9-8-13(15)7-4-10-16-11-12-5-2-1-3-6-12/h1-3,5-6H,4,7-8,10-11H2
InChIKeyBATMDHBIUXAFMG-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.47
Rot. Bonds7

About 3-oxo-6-phenylmethoxyhexanenitrile

3-oxo-6-phenylmethoxyhexanenitrile (PubChem CID 14769837) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 3-oxo-6-phenylmethoxyhexanenitrile.

Molecular Properties

Compound Name3-oxo-6-phenylmethoxyhexanenitrile
PubChem CID14769837
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name3-oxo-6-phenylmethoxyhexanenitrile
SMILESN#CCC(=O)CCCOCc1ccccc1
InChIInChI=1S/C13H15NO2/c14-9-8-13(15)7-4-10-16-11-12-5-2-1-3-6-12/h1-3,5-6H,4,7-8,10-11H2
InChIKeyBATMDHBIUXAFMG-UHFFFAOYSA-N
XLogP2.47
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-phenylmethoxyethoxy)butanoic acid
CID 155072083
1-(methylamino)-6-phenylmethoxyhexan-3-one
CID 130588813
2-oxo-5-phenylmethoxypentanal
CID 166844444
chloro 4-phenylmethoxybutanoate
CID 143253301
3-(3-phenylmethoxypropoxy)propanenitrile
CID 170395256
5-methoxy-1-phenylmethoxypentan-2-one
CID 130933829
N-benzyl-4-phenylmethoxybutanamide
CID 15396752
CID 162408716
CID 162408716
1-phenyl-4-phenylmethoxybutan-2-one
CID 134894703
benzyl 2-cyanoacetate
CID 560818
1-(benzenesulfonyl)-6-phenylmethoxyhexan-2-one
CID 11847395
acetic acid;butoxymethylbenzene
CID 139463153

Frequently Asked Questions

What is the IUPAC name of 3-oxo-6-phenylmethoxyhexanenitrile?
The IUPAC name of 3-oxo-6-phenylmethoxyhexanenitrile (CID 14769837) is 3-oxo-6-phenylmethoxyhexanenitrile.
What is the SMILES notation for 3-oxo-6-phenylmethoxyhexanenitrile?
The canonical SMILES for 3-oxo-6-phenylmethoxyhexanenitrile is N#CCC(=O)CCCOCc1ccccc1.
What is the InChIKey of 3-oxo-6-phenylmethoxyhexanenitrile?
The InChIKey is BATMDHBIUXAFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c14-9-8-13(15)7-4-10-16-11-12-5-2-1-3-6-12/h1-3,5-6H,4,7-8,10-11H2.
What are the key properties of 3-oxo-6-phenylmethoxyhexanenitrile?
3-oxo-6-phenylmethoxyhexanenitrile has a molecular weight of 217.27 g/mol, XLogP of 2.47, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-6-phenylmethoxyhexanenitrile is sourced from PubChem (CID 14769837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).