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

C15H19NO2 — CID 61264033

IUPAC2-(3-methoxyphenyl)-5,5-dimethyl-3-oxohexanenitrile
SMILESCOc1cccc(C(C#N)C(=O)CC(C)(C)C)c1
InChIInChI=1S/C15H19NO2/c1-15(2,3)9-14(17)13(10-16)11-6-5-7-12(8-11)18-4/h5-8,13H,9H2,1-4H3
InChIKeyCWWMMCGMRPUUGH-UHFFFAOYSA-N
MW245.32 g/mol
LogP3.31
Rot. Bonds4

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

2-(3-methoxyphenyl)-5,5-dimethyl-3-oxohexanenitrile (PubChem CID 61264033) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)-5,5-dimethyl-3-oxohexanenitrile.

Molecular Properties

Compound Name2-(3-methoxyphenyl)-5,5-dimethyl-3-oxohexanenitrile
PubChem CID61264033
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Name2-(3-methoxyphenyl)-5,5-dimethyl-3-oxohexanenitrile
SMILESCOc1cccc(C(C#N)C(=O)CC(C)(C)C)c1
InChIInChI=1S/C15H19NO2/c1-15(2,3)9-14(17)13(10-16)11-6-5-7-12(8-11)18-4/h5-8,13H,9H2,1-4H3
InChIKeyCWWMMCGMRPUUGH-UHFFFAOYSA-N
XLogP3.31
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
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

2-(3-methoxyphenyl)-4,4-dimethyl-3-oxopentanenitrile
CID 61262926
(2S)-2-(3-methoxyphenyl)-3-oxobutanenitrile
CID 6928256
(2R)-4,4,4-trifluoro-2-(3-methoxyphenyl)-3-oxobutanenitrile
CID 86318932
2-(3-methoxyphenyl)-4-methyl-3-oxopentanenitrile
CID 61262930
ethyl 3-cyano-3-(3-methoxyphenyl)-2-oxopropanoate
CID 66490672
2-(3-methoxyphenyl)-3-oxo-4-propylheptanenitrile
CID 82984266
3-(2,3-dimethylphenyl)-2-(3-methoxyphenyl)-3-oxopropanenitrile
CID 61264032
2-(3-methoxyphenyl)-3-(2-methylcyclopentyl)-3-oxopropanenitrile
CID 107179057
2-(2,6-dichlorophenyl)-5,5-dimethyl-3-oxohexanenitrile
CID 43156682
2-(3-chlorophenyl)-3-(3-methoxyphenyl)-3-oxopropanenitrile
CID 43156780
3-(3-bromothiophen-2-yl)-2-(3-methoxyphenyl)-3-oxopropanenitrile
CID 55240688
3,3,3-trifluoro-2-(3-methoxyphenyl)propanenitrile
CID 79560176

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenyl)-5,5-dimethyl-3-oxohexanenitrile?
The IUPAC name of 2-(3-methoxyphenyl)-5,5-dimethyl-3-oxohexanenitrile (CID 61264033) is 2-(3-methoxyphenyl)-5,5-dimethyl-3-oxohexanenitrile.
What is the SMILES notation for 2-(3-methoxyphenyl)-5,5-dimethyl-3-oxohexanenitrile?
The canonical SMILES for 2-(3-methoxyphenyl)-5,5-dimethyl-3-oxohexanenitrile is COc1cccc(C(C#N)C(=O)CC(C)(C)C)c1.
What is the InChIKey of 2-(3-methoxyphenyl)-5,5-dimethyl-3-oxohexanenitrile?
The InChIKey is CWWMMCGMRPUUGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2/c1-15(2,3)9-14(17)13(10-16)11-6-5-7-12(8-11)18-4/h5-8,13H,9H2,1-4H3.
What are the key properties of 2-(3-methoxyphenyl)-5,5-dimethyl-3-oxohexanenitrile?
2-(3-methoxyphenyl)-5,5-dimethyl-3-oxohexanenitrile has a molecular weight of 245.32 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyphenyl)-5,5-dimethyl-3-oxohexanenitrile is sourced from PubChem (CID 61264033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).