3-(3-tert-butyl-4-methoxyphenyl)-2,2-dimethyl-3-oxopropanenitrile

C16H21NO2 — CID 116919316

IUPAC3-(3-tert-butyl-4-methoxyphenyl)-2,2-dimethyl-3-oxopropanenitrile
SMILESCOc1ccc(C(=O)C(C)(C)C#N)cc1C(C)(C)C
InChIInChI=1S/C16H21NO2/c1-15(2,3)12-9-11(7-8-13(12)19-6)14(18)16(4,5)10-17/h7-9H,1-6H3
InChIKeyUGMHWKOTBWUAHH-UHFFFAOYSA-N
MW259.35 g/mol
LogP3.73
Rot. Bonds3

About 3-(3-tert-butyl-4-methoxyphenyl)-2,2-dimethyl-3-oxopropanenitrile

3-(3-tert-butyl-4-methoxyphenyl)-2,2-dimethyl-3-oxopropanenitrile (PubChem CID 116919316) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 3-(3-tert-butyl-4-methoxyphenyl)-2,2-dimethyl-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(3-tert-butyl-4-methoxyphenyl)-2,2-dimethyl-3-oxopropanenitrile
PubChem CID116919316
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name3-(3-tert-butyl-4-methoxyphenyl)-2,2-dimethyl-3-oxopropanenitrile
SMILESCOc1ccc(C(=O)C(C)(C)C#N)cc1C(C)(C)C
InChIInChI=1S/C16H21NO2/c1-15(2,3)12-9-11(7-8-13(12)19-6)14(18)16(4,5)10-17/h7-9H,1-6H3
InChIKeyUGMHWKOTBWUAHH-UHFFFAOYSA-N
XLogP3.73
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-bromo-4-methoxyphenyl)-2,2-dimethyl-3-oxopropanenitrile
CID 116919326
1-(3-tert-butyl-4-methoxyphenyl)-2-sulfanylethanone
CID 82129796
2-amino-1-(3-tert-butyl-4-methoxyphenyl)ethanone
CID 82048891
1-(3-tert-butyl-4-methoxyphenyl)-3,3-dimethylbutan-1-one
CID 95468528
1-(3-tert-butyl-4-methoxyphenyl)-3-methylbutane-1,2-dione
CID 94693468
(E)-3-(3-tert-butyl-4-methoxyphenyl)but-2-enoic acid
CID 82049439
(E)-4-(3-tert-butyl-4-methoxyphenyl)-4-oxobut-2-enoic acid
CID 82090753
(3-tert-butyl-4-methoxyphenyl)-(2-fluorophenyl)methanone
CID 82073359
1-[4-methoxy-3-(trifluoromethyl)phenyl]-2,2-dimethylbutan-1-one
CID 146008972
3-(2-methoxy-4,5-dimethylphenyl)-2,2-dimethyl-3-oxopropanenitrile
CID 116919330
3-tert-butyl-4-methoxy-N-propylbenzamide
CID 110761278
5-(3-tert-butyl-4-methoxyphenyl)-5-oxopentanoic acid
CID 82050031

Frequently Asked Questions

What is the IUPAC name of 3-(3-tert-butyl-4-methoxyphenyl)-2,2-dimethyl-3-oxopropanenitrile?
The IUPAC name of 3-(3-tert-butyl-4-methoxyphenyl)-2,2-dimethyl-3-oxopropanenitrile (CID 116919316) is 3-(3-tert-butyl-4-methoxyphenyl)-2,2-dimethyl-3-oxopropanenitrile.
What is the SMILES notation for 3-(3-tert-butyl-4-methoxyphenyl)-2,2-dimethyl-3-oxopropanenitrile?
The canonical SMILES for 3-(3-tert-butyl-4-methoxyphenyl)-2,2-dimethyl-3-oxopropanenitrile is COc1ccc(C(=O)C(C)(C)C#N)cc1C(C)(C)C.
What is the InChIKey of 3-(3-tert-butyl-4-methoxyphenyl)-2,2-dimethyl-3-oxopropanenitrile?
The InChIKey is UGMHWKOTBWUAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-15(2,3)12-9-11(7-8-13(12)19-6)14(18)16(4,5)10-17/h7-9H,1-6H3.
What are the key properties of 3-(3-tert-butyl-4-methoxyphenyl)-2,2-dimethyl-3-oxopropanenitrile?
3-(3-tert-butyl-4-methoxyphenyl)-2,2-dimethyl-3-oxopropanenitrile has a molecular weight of 259.35 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-tert-butyl-4-methoxyphenyl)-2,2-dimethyl-3-oxopropanenitrile is sourced from PubChem (CID 116919316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).