4-oxo-2-(2,4,6-trimethylphenyl)pentanenitrile

C14H17NO — CID 83704521

IUPAC4-oxo-2-(2,4,6-trimethylphenyl)pentanenitrile
SMILESCC(=O)CC(C#N)c1c(C)cc(C)cc1C
InChIInChI=1S/C14H17NO/c1-9-5-10(2)14(11(3)6-9)13(8-15)7-12(4)16/h5-6,13H,7H2,1-4H3
InChIKeyUGNYXQXAOFHSCM-UHFFFAOYSA-N
MW215.30 g/mol
LogP3.20
Rot. Bonds3

About 4-oxo-2-(2,4,6-trimethylphenyl)pentanenitrile

4-oxo-2-(2,4,6-trimethylphenyl)pentanenitrile (PubChem CID 83704521) has the molecular formula C14H17NO and a molecular weight of 215.30 g/mol. Its IUPAC name is 4-oxo-2-(2,4,6-trimethylphenyl)pentanenitrile.

Molecular Properties

Compound Name4-oxo-2-(2,4,6-trimethylphenyl)pentanenitrile
PubChem CID83704521
Molecular FormulaC14H17NO
Molecular Weight215.30 g/mol
Exact Mass215.13
IUPAC Name4-oxo-2-(2,4,6-trimethylphenyl)pentanenitrile
SMILESCC(=O)CC(C#N)c1c(C)cc(C)cc1C
InChIInChI=1S/C14H17NO/c1-9-5-10(2)14(11(3)6-9)13(8-15)7-12(4)16/h5-6,13H,7H2,1-4H3
InChIKeyUGNYXQXAOFHSCM-UHFFFAOYSA-N
XLogP3.20
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-phenyl-4-(2,4,6-trimethylphenyl)butan-2-one
CID 102313835
[cyano-(2,4,6-trimethylphenyl)methyl] acetate
CID 83534675
2-(2,4,6-trimethylbenzoyl)pentanenitrile
CID 79405591
4-pyridin-4-yl-2-(2,4,6-trimethylphenyl)butanenitrile
CID 82091569
2-bromo-2-(2,4,6-trimethylphenyl)acetonitrile
CID 83085995
ethyl 2,2-bis(2,4,6-trimethylphenyl)acetate
CID 134847476
3-cyano-N-(2,4,6-trimethylphenyl)butanamide
CID 82115707
ethyl 5-cyano-4-oxo-5-(2,4,6-trimethylphenyl)pentanoate
CID 21387742
2-(3-ethoxyphenyl)-4-oxopentanenitrile
CID 175669256
2-(2,4,6-trimethylphenyl)propan-1-ol
CID 64989562
2-acetamido-2-(2,4,6-trimethylphenyl)acetic acid
CID 63704772
(2S,3R)-3-hydroxy-3-phenyl-2-(2,4,6-trimethylphenyl)propanenitrile
CID 102509544

Frequently Asked Questions

What is the IUPAC name of 4-oxo-2-(2,4,6-trimethylphenyl)pentanenitrile?
The IUPAC name of 4-oxo-2-(2,4,6-trimethylphenyl)pentanenitrile (CID 83704521) is 4-oxo-2-(2,4,6-trimethylphenyl)pentanenitrile.
What is the SMILES notation for 4-oxo-2-(2,4,6-trimethylphenyl)pentanenitrile?
The canonical SMILES for 4-oxo-2-(2,4,6-trimethylphenyl)pentanenitrile is CC(=O)CC(C#N)c1c(C)cc(C)cc1C.
What is the InChIKey of 4-oxo-2-(2,4,6-trimethylphenyl)pentanenitrile?
The InChIKey is UGNYXQXAOFHSCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO/c1-9-5-10(2)14(11(3)6-9)13(8-15)7-12(4)16/h5-6,13H,7H2,1-4H3.
What are the key properties of 4-oxo-2-(2,4,6-trimethylphenyl)pentanenitrile?
4-oxo-2-(2,4,6-trimethylphenyl)pentanenitrile has a molecular weight of 215.30 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-2-(2,4,6-trimethylphenyl)pentanenitrile is sourced from PubChem (CID 83704521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).