2-phenacylhexanenitrile

C14H17NO — CID 162717827

IUPAC2-phenacylhexanenitrile
SMILESCCCCC(C#N)CC(=O)c1ccccc1
InChIInChI=1S/C14H17NO/c1-2-3-7-12(11-15)10-14(16)13-8-5-4-6-9-13/h4-6,8-9,12H,2-3,7,10H2,1H3
InChIKeyOBTDUASJQFESEP-UHFFFAOYSA-N
MW215.30 g/mol
LogP3.59
Rot. Bonds6

About 2-phenacylhexanenitrile

2-phenacylhexanenitrile (PubChem CID 162717827) has the molecular formula C14H17NO and a molecular weight of 215.30 g/mol. Its IUPAC name is 2-phenacylhexanenitrile.

Molecular Properties

Compound Name2-phenacylhexanenitrile
PubChem CID162717827
Molecular FormulaC14H17NO
Molecular Weight215.30 g/mol
Exact Mass215.13
IUPAC Name2-phenacylhexanenitrile
SMILESCCCCC(C#N)CC(=O)c1ccccc1
InChIInChI=1S/C14H17NO/c1-2-3-7-12(11-15)10-14(16)13-8-5-4-6-9-13/h4-6,8-9,12H,2-3,7,10H2,1H3
InChIKeyOBTDUASJQFESEP-UHFFFAOYSA-N
XLogP3.59
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-1-phenylheptan-1-one
CID 11775823
(2S)-2-methyl-4-oxo-4-phenylbutanenitrile
CID 92981541
3-hydroxy-1-phenyloctan-1-one
CID 11127809
3-amino-1-phenyloctadecan-1-one
CID 54040118
3-chloro-1-phenylnonan-1-one
CID 22934266
2-cyanopentyl benzoate
CID 123568699
4-ethyl-1-phenyloctan-1-one
CID 63399594
dipotassium;ethyl 2-cyano-4-oxo-4-phenylbutanoate;carbonate
CID 158712689
3-butyl-6-methoxy-1-phenylheptan-1-one
CID 70400379
ethyl 2-cyano-5-oxo-3,5-diphenylpentanoate
CID 11088527
(3S)-3-benzyl-1-phenylnonan-1-one
CID 101258041
ethane;1-phenylpentan-1-one
CID 143728184

Frequently Asked Questions

What is the IUPAC name of 2-phenacylhexanenitrile?
The IUPAC name of 2-phenacylhexanenitrile (CID 162717827) is 2-phenacylhexanenitrile.
What is the SMILES notation for 2-phenacylhexanenitrile?
The canonical SMILES for 2-phenacylhexanenitrile is CCCCC(C#N)CC(=O)c1ccccc1.
What is the InChIKey of 2-phenacylhexanenitrile?
The InChIKey is OBTDUASJQFESEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO/c1-2-3-7-12(11-15)10-14(16)13-8-5-4-6-9-13/h4-6,8-9,12H,2-3,7,10H2,1H3.
What are the key properties of 2-phenacylhexanenitrile?
2-phenacylhexanenitrile has a molecular weight of 215.30 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenacylhexanenitrile is sourced from PubChem (CID 162717827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).