2-(4-methoxyphenyl)-3,3-dimethyl-5-oxohexanenitrile

C15H19NO2 — CID 12644572

IUPAC2-(4-methoxyphenyl)-3,3-dimethyl-5-oxohexanenitrile
SMILESCOc1ccc(C(C#N)C(C)(C)CC(C)=O)cc1
InChIInChI=1S/C15H19NO2/c1-11(17)9-15(2,3)14(10-16)12-5-7-13(18-4)8-6-12/h5-8,14H,9H2,1-4H3
InChIKeyBAHZNCZOCKALLP-UHFFFAOYSA-N
MW245.32 g/mol
LogP3.31
Rot. Bonds5

About 2-(4-methoxyphenyl)-3,3-dimethyl-5-oxohexanenitrile

2-(4-methoxyphenyl)-3,3-dimethyl-5-oxohexanenitrile (PubChem CID 12644572) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-3,3-dimethyl-5-oxohexanenitrile.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-3,3-dimethyl-5-oxohexanenitrile
PubChem CID12644572
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Name2-(4-methoxyphenyl)-3,3-dimethyl-5-oxohexanenitrile
SMILESCOc1ccc(C(C#N)C(C)(C)CC(C)=O)cc1
InChIInChI=1S/C15H19NO2/c1-11(17)9-15(2,3)14(10-16)12-5-7-13(18-4)8-6-12/h5-8,14H,9H2,1-4H3
InChIKeyBAHZNCZOCKALLP-UHFFFAOYSA-N
XLogP3.31
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-hydroxy-2-(4-methoxyphenyl)-3,5-dimethylhex-4-enenitrile
CID 12644570
3-hydroxy-2-(4-methoxyphenyl)-3-propylhexanenitrile
CID 143207449
2-(4-methoxyphenyl)-3-oxobutanenitrile
CID 159061964
(2S)-2-(4-methoxybenzoyl)-5,5-dimethyl-3-oxohexanenitrile
CID 98449864
(4S)-5,5,5-trifluoro-4-(4-methoxyphenyl)pentan-2-one
CID 125476618
(3S)-3-cyano-3-(4-methoxyphenyl)propanoate
CID 7350517
2-(4-methoxybenzoyl)-4-oxopentanenitrile
CID 178031492
2-(4-methoxyphenyl)-3-oxopropanenitrile
CID 10866844
[3-cyano-3-(4-methoxyphenyl)propyl] 3-oxobutanoate
CID 54254921
4-ethyl-2-(4-methoxyphenyl)-3-oxohexanenitrile
CID 43334322
1-(4-methoxyphenoxy)butane-2,3-dione
CID 69127399
diethyl (2R,3S)-2-hydroxy-3-(4-methoxyphenyl)-2-(2-oxopropyl)butanedioate
CID 102075376

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-3,3-dimethyl-5-oxohexanenitrile?
The IUPAC name of 2-(4-methoxyphenyl)-3,3-dimethyl-5-oxohexanenitrile (CID 12644572) is 2-(4-methoxyphenyl)-3,3-dimethyl-5-oxohexanenitrile.
What is the SMILES notation for 2-(4-methoxyphenyl)-3,3-dimethyl-5-oxohexanenitrile?
The canonical SMILES for 2-(4-methoxyphenyl)-3,3-dimethyl-5-oxohexanenitrile is COc1ccc(C(C#N)C(C)(C)CC(C)=O)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-3,3-dimethyl-5-oxohexanenitrile?
The InChIKey is BAHZNCZOCKALLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2/c1-11(17)9-15(2,3)14(10-16)12-5-7-13(18-4)8-6-12/h5-8,14H,9H2,1-4H3.
What are the key properties of 2-(4-methoxyphenyl)-3,3-dimethyl-5-oxohexanenitrile?
2-(4-methoxyphenyl)-3,3-dimethyl-5-oxohexanenitrile has a molecular weight of 245.32 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-3,3-dimethyl-5-oxohexanenitrile is sourced from PubChem (CID 12644572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).