2-(5-chloro-2-methoxyphenyl)-3-oxo-3-(2,2,3,3-tetramethylcyclopropyl)propanenitrile

C17H20ClNO2 — CID 66477472

IUPAC2-(5-chloro-2-methoxyphenyl)-3-oxo-3-(2,2,3,3-tetramethylcyclopropyl)propanenitrile
SMILESCOc1ccc(Cl)cc1C(C#N)C(=O)C1C(C)(C)C1(C)C
InChIInChI=1S/C17H20ClNO2/c1-16(2)15(17(16,3)4)14(20)12(9-19)11-8-10(18)6-7-13(11)21-5/h6-8,12,15H,1-5H3
InChIKeyJZHCNPZKWUBMNF-UHFFFAOYSA-N
MW305.81 g/mol
LogP4.21
Rot. Bonds4

About 2-(5-chloro-2-methoxyphenyl)-3-oxo-3-(2,2,3,3-tetramethylcyclopropyl)propanenitrile

2-(5-chloro-2-methoxyphenyl)-3-oxo-3-(2,2,3,3-tetramethylcyclopropyl)propanenitrile (PubChem CID 66477472) has the molecular formula C17H20ClNO2 and a molecular weight of 305.81 g/mol. Its IUPAC name is 2-(5-chloro-2-methoxyphenyl)-3-oxo-3-(2,2,3,3-tetramethylcyclopropyl)propanenitrile.

Molecular Properties

Compound Name2-(5-chloro-2-methoxyphenyl)-3-oxo-3-(2,2,3,3-tetramethylcyclopropyl)propanenitrile
PubChem CID66477472
Molecular FormulaC17H20ClNO2
Molecular Weight305.81 g/mol
Exact Mass305.12
IUPAC Name2-(5-chloro-2-methoxyphenyl)-3-oxo-3-(2,2,3,3-tetramethylcyclopropyl)propanenitrile
SMILESCOc1ccc(Cl)cc1C(C#N)C(=O)C1C(C)(C)C1(C)C
InChIInChI=1S/C17H20ClNO2/c1-16(2)15(17(16,3)4)14(20)12(9-19)11-8-10(18)6-7-13(11)21-5/h6-8,12,15H,1-5H3
InChIKeyJZHCNPZKWUBMNF-UHFFFAOYSA-N
XLogP4.21
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.81
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(5-chloro-2-methoxyphenyl)-3-oxo-3-(2,2,3,3-tetramethylcyclopropyl)propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-methoxyphenyl)-3-oxo-3-(2,2,3,3-tetramethylcyclopropyl)propanenitrile
CID 66477278
2-(5-chloro-2-methoxyphenyl)-3-(1,1-dioxothiolan-3-yl)-3-oxopropanenitrile
CID 64905376
2-(5-chloro-2-methoxyphenyl)-3-oxononanenitrile
CID 114752863
2-(5-chloro-2-methoxyphenyl)-3-(5-ethylfuran-2-yl)-3-oxopropanenitrile
CID 79095982
2-(5-chloro-2-methoxyphenyl)-3-(5-iodothiophen-3-yl)-3-oxopropanenitrile
CID 79693963
3-(4-chlorophenyl)-2-(2-methoxy-5-methylphenyl)-3-oxopropanenitrile
CID 43334300
3-(5-bromo-4-methylthiophen-2-yl)-2-(5-chloro-2-methoxyphenyl)-3-oxopropanenitrile
CID 79978510
2-(5-chloro-2-methoxyphenyl)-2-cyclopentylacetonitrile
CID 79019427
3-cyclopropyl-2-(2-methoxy-5-methylphenyl)-3-oxopropanenitrile
CID 43156965
2-(5-chloro-2-methoxyphenyl)-4-methylpentanenitrile
CID 82083990
3-(3-chlorophenyl)-2-(2-methoxy-5-methylphenyl)-3-oxopropanenitrile
CID 43334299
3-(5-chloro-2-methoxyphenyl)-3-oxo-2-phenylpropanenitrile
CID 43333812

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-methoxyphenyl)-3-oxo-3-(2,2,3,3-tetramethylcyclopropyl)propanenitrile?
The IUPAC name of 2-(5-chloro-2-methoxyphenyl)-3-oxo-3-(2,2,3,3-tetramethylcyclopropyl)propanenitrile (CID 66477472) is 2-(5-chloro-2-methoxyphenyl)-3-oxo-3-(2,2,3,3-tetramethylcyclopropyl)propanenitrile.
What is the SMILES notation for 2-(5-chloro-2-methoxyphenyl)-3-oxo-3-(2,2,3,3-tetramethylcyclopropyl)propanenitrile?
The canonical SMILES for 2-(5-chloro-2-methoxyphenyl)-3-oxo-3-(2,2,3,3-tetramethylcyclopropyl)propanenitrile is COc1ccc(Cl)cc1C(C#N)C(=O)C1C(C)(C)C1(C)C.
What is the InChIKey of 2-(5-chloro-2-methoxyphenyl)-3-oxo-3-(2,2,3,3-tetramethylcyclopropyl)propanenitrile?
The InChIKey is JZHCNPZKWUBMNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO2/c1-16(2)15(17(16,3)4)14(20)12(9-19)11-8-10(18)6-7-13(11)21-5/h6-8,12,15H,1-5H3.
What are the key properties of 2-(5-chloro-2-methoxyphenyl)-3-oxo-3-(2,2,3,3-tetramethylcyclopropyl)propanenitrile?
2-(5-chloro-2-methoxyphenyl)-3-oxo-3-(2,2,3,3-tetramethylcyclopropyl)propanenitrile has a molecular weight of 305.81 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-methoxyphenyl)-3-oxo-3-(2,2,3,3-tetramethylcyclopropyl)propanenitrile is sourced from PubChem (CID 66477472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).