5-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-2-methoxybenzonitrile

C16H18N2O3 — CID 65344224

IUPAC5-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-2-methoxybenzonitrile
SMILESCOc1ccc(CN2C(=O)CC(C)(C)CC2=O)cc1C#N
InChIInChI=1S/C16H18N2O3/c1-16(2)7-14(19)18(15(20)8-16)10-11-4-5-13(21-3)12(6-11)9-17/h4-6H,7-8,10H2,1-3H3
InChIKeyQXALZUSWYYEHDA-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.24
Rot. Bonds3

About 5-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-2-methoxybenzonitrile

5-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-2-methoxybenzonitrile (PubChem CID 65344224) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 5-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name5-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-2-methoxybenzonitrile
PubChem CID65344224
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name5-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-2-methoxybenzonitrile
SMILESCOc1ccc(CN2C(=O)CC(C)(C)CC2=O)cc1C#N
InChIInChI=1S/C16H18N2O3/c1-16(2)7-14(19)18(15(20)8-16)10-11-4-5-13(21-3)12(6-11)9-17/h4-6H,7-8,10H2,1-3H3
InChIKeyQXALZUSWYYEHDA-UHFFFAOYSA-N
XLogP2.24
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-5-(piperidin-1-ylmethyl)benzonitrile
CID 65343965
5-[[5-(2,2-dimethylpropyl)-2,6-dioxo-1,3-diazinan-1-yl]methyl]-2-methoxybenzonitrile
CID 167785709
5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methoxybenzonitrile
CID 65344017
5-[(2,5-dioxo-4-propylimidazolidin-1-yl)methyl]-2-methoxybenzonitrile
CID 65344315
5-[(2,4-dioxopyrimidin-1-yl)methyl]-2-methoxybenzonitrile
CID 65344387
2-[1-[(3-cyano-4-methoxyphenyl)methyl]azetidin-3-yl]acetic acid
CID 65341123
5-[(2,2-dimethylmorpholin-4-yl)methyl]-2-methoxybenzonitrile
CID 65344066
2-methoxy-5-[(5-oxo-1,4-diazepan-1-yl)methyl]benzonitrile
CID 65344217
5-[[(4S)-4-benzyl-2,5-dioxoimidazolidin-1-yl]methyl]-2-methoxybenzonitrile
CID 99697015
5-[(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)methyl]-2-methoxybenzonitrile
CID 65344320
5-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]-2-methoxybenzonitrile
CID 65344235
1-[(3-amino-5-methoxyphenyl)methyl]-4,4-dimethylpiperidine-2,6-dione
CID 81149814

Frequently Asked Questions

What is the IUPAC name of 5-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-2-methoxybenzonitrile?
The IUPAC name of 5-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-2-methoxybenzonitrile (CID 65344224) is 5-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-2-methoxybenzonitrile.
What is the SMILES notation for 5-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-2-methoxybenzonitrile?
The canonical SMILES for 5-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-2-methoxybenzonitrile is COc1ccc(CN2C(=O)CC(C)(C)CC2=O)cc1C#N.
What is the InChIKey of 5-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-2-methoxybenzonitrile?
The InChIKey is QXALZUSWYYEHDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-16(2)7-14(19)18(15(20)8-16)10-11-4-5-13(21-3)12(6-11)9-17/h4-6H,7-8,10H2,1-3H3.
What are the key properties of 5-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-2-methoxybenzonitrile?
5-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-2-methoxybenzonitrile has a molecular weight of 286.33 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-2-methoxybenzonitrile is sourced from PubChem (CID 65344224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).