(3R)-5-oxo-3-phenylhexanenitrile

C12H13NO — CID 134857504

IUPAC(3R)-5-oxo-3-phenylhexanenitrile
SMILESCC(=O)C[C@@H](CC#N)c1ccccc1
InChIInChI=1S/C12H13NO/c1-10(14)9-12(7-8-13)11-5-3-2-4-6-11/h2-6,12H,7,9H2,1H3/t12-/m1/s1
InChIKeyYKKLCYLIMTUJDA-GFCCVEGCSA-N
MW187.24 g/mol
LogP2.66
Rot. Bonds4

About (3R)-5-oxo-3-phenylhexanenitrile

(3R)-5-oxo-3-phenylhexanenitrile (PubChem CID 134857504) has the molecular formula C12H13NO and a molecular weight of 187.24 g/mol. Its IUPAC name is (3R)-5-oxo-3-phenylhexanenitrile.

Molecular Properties

Compound Name(3R)-5-oxo-3-phenylhexanenitrile
PubChem CID134857504
Molecular FormulaC12H13NO
Molecular Weight187.24 g/mol
Exact Mass187.10
IUPAC Name(3R)-5-oxo-3-phenylhexanenitrile
SMILESCC(=O)C[C@@H](CC#N)c1ccccc1
InChIInChI=1S/C12H13NO/c1-10(14)9-12(7-8-13)11-5-3-2-4-6-11/h2-6,12H,7,9H2,1H3/t12-/m1/s1
InChIKeyYKKLCYLIMTUJDA-GFCCVEGCSA-N
XLogP2.66
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-phenyl-5-sulfanylidenehexanenitrile
CID 147282192
(4R)-5-fluoro-4-phenylpentan-2-one
CID 101477163
3-(4-chlorophenyl)-4-cyanobutanoic acid
CID 83708650
3,4-diphenylbutanenitrile
CID 57019380
6-amino-3-phenylhexanenitrile
CID 82404876
(4S)-4-hydroxy-4-phenylbutan-2-one
CID 10888260
(4S)-4-bromo-4-phenylbutan-2-one
CID 155045363
4-phenyl-4-phosphanylbutan-2-one
CID 175348302
(3S)-1-(4-chlorophenyl)-3-phenylhexane-1,5-dione
CID 46242276
(4S)-5-diethoxyphosphoryl-4-phenylpentan-2-one
CID 15200859
4-phenyl-6-(phenylsulfanylmethyl)hept-6-en-2-one
CID 10591071
N-(1-cyanopropan-2-yl)-2-hydroxy-N-methyl-2-phenylacetamide
CID 103687130

Frequently Asked Questions

What is the IUPAC name of (3R)-5-oxo-3-phenylhexanenitrile?
The IUPAC name of (3R)-5-oxo-3-phenylhexanenitrile (CID 134857504) is (3R)-5-oxo-3-phenylhexanenitrile.
What is the SMILES notation for (3R)-5-oxo-3-phenylhexanenitrile?
The canonical SMILES for (3R)-5-oxo-3-phenylhexanenitrile is CC(=O)C[C@@H](CC#N)c1ccccc1.
What is the InChIKey of (3R)-5-oxo-3-phenylhexanenitrile?
The InChIKey is YKKLCYLIMTUJDA-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H13NO/c1-10(14)9-12(7-8-13)11-5-3-2-4-6-11/h2-6,12H,7,9H2,1H3/t12-/m1/s1.
What are the key properties of (3R)-5-oxo-3-phenylhexanenitrile?
(3R)-5-oxo-3-phenylhexanenitrile has a molecular weight of 187.24 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-oxo-3-phenylhexanenitrile is sourced from PubChem (CID 134857504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).