2-(2-methoxyphenyl)-3-oxo-3-(2,2,3,3-tetramethylcyclopropyl)propanenitrile

C17H21NO2 — CID 66477278

IUPAC2-(2-methoxyphenyl)-3-oxo-3-(2,2,3,3-tetramethylcyclopropyl)propanenitrile
SMILESCOc1ccccc1C(C#N)C(=O)C1C(C)(C)C1(C)C
InChIInChI=1S/C17H21NO2/c1-16(2)15(17(16,3)4)14(19)12(10-18)11-8-6-7-9-13(11)20-5/h6-9,12,15H,1-5H3
InChIKeyURGBXVQCUMCABU-UHFFFAOYSA-N
MW271.36 g/mol
LogP3.55
Rot. Bonds4

About 2-(2-methoxyphenyl)-3-oxo-3-(2,2,3,3-tetramethylcyclopropyl)propanenitrile

2-(2-methoxyphenyl)-3-oxo-3-(2,2,3,3-tetramethylcyclopropyl)propanenitrile (PubChem CID 66477278) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is 2-(2-methoxyphenyl)-3-oxo-3-(2,2,3,3-tetramethylcyclopropyl)propanenitrile.

Molecular Properties

Compound Name2-(2-methoxyphenyl)-3-oxo-3-(2,2,3,3-tetramethylcyclopropyl)propanenitrile
PubChem CID66477278
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name2-(2-methoxyphenyl)-3-oxo-3-(2,2,3,3-tetramethylcyclopropyl)propanenitrile
SMILESCOc1ccccc1C(C#N)C(=O)C1C(C)(C)C1(C)C
InChIInChI=1S/C17H21NO2/c1-16(2)15(17(16,3)4)14(19)12(10-18)11-8-6-7-9-13(11)20-5/h6-9,12,15H,1-5H3
InChIKeyURGBXVQCUMCABU-UHFFFAOYSA-N
XLogP3.55
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-chloro-2-methoxyphenyl)-3-oxo-3-(2,2,3,3-tetramethylcyclopropyl)propanenitrile
CID 66477472
2-(2-chlorophenyl)-3-oxo-3-(2,2,3,3-tetramethylcyclopropyl)propanenitrile
CID 66478242
2-cyano-2-(2-methoxyphenyl)acetamide
CID 16762344
(2R)-2-(2-methoxyphenyl)-3-oxopentanenitrile
CID 93260273
ethyl 2-cyano-2-(2-methoxyphenyl)acetate
CID 13432076
phenyl 2-cyano-2-(2-methoxyphenyl)acetate
CID 68736409
2-(2-methoxyphenyl)-3-oxo-4-phenylbutanenitrile
CID 174608687
2-(2-methoxyphenyl)-4-methylsulfonyl-3-oxopentanenitrile
CID 104519573
3-(3-chloro-2-fluorophenyl)-2-(2-methoxyphenyl)-3-oxopropanenitrile
CID 81265843
3-oxo-2-pyridin-4-yl-3-(2,2,3,3-tetramethylcyclopropyl)propanenitrile
CID 80525210
2-(2-methoxyphenyl)-3-oxoundecanenitrile
CID 65426340
2-(2-methoxyphenyl)-3-(4-methoxythiophen-2-yl)-3-oxopropanenitrile
CID 81122331

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyphenyl)-3-oxo-3-(2,2,3,3-tetramethylcyclopropyl)propanenitrile?
The IUPAC name of 2-(2-methoxyphenyl)-3-oxo-3-(2,2,3,3-tetramethylcyclopropyl)propanenitrile (CID 66477278) is 2-(2-methoxyphenyl)-3-oxo-3-(2,2,3,3-tetramethylcyclopropyl)propanenitrile.
What is the SMILES notation for 2-(2-methoxyphenyl)-3-oxo-3-(2,2,3,3-tetramethylcyclopropyl)propanenitrile?
The canonical SMILES for 2-(2-methoxyphenyl)-3-oxo-3-(2,2,3,3-tetramethylcyclopropyl)propanenitrile is COc1ccccc1C(C#N)C(=O)C1C(C)(C)C1(C)C.
What is the InChIKey of 2-(2-methoxyphenyl)-3-oxo-3-(2,2,3,3-tetramethylcyclopropyl)propanenitrile?
The InChIKey is URGBXVQCUMCABU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2/c1-16(2)15(17(16,3)4)14(19)12(10-18)11-8-6-7-9-13(11)20-5/h6-9,12,15H,1-5H3.
What are the key properties of 2-(2-methoxyphenyl)-3-oxo-3-(2,2,3,3-tetramethylcyclopropyl)propanenitrile?
2-(2-methoxyphenyl)-3-oxo-3-(2,2,3,3-tetramethylcyclopropyl)propanenitrile has a molecular weight of 271.36 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyphenyl)-3-oxo-3-(2,2,3,3-tetramethylcyclopropyl)propanenitrile is sourced from PubChem (CID 66477278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).