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

C16H18ClNO — CID 66478242

IUPAC2-(2-chlorophenyl)-3-oxo-3-(2,2,3,3-tetramethylcyclopropyl)propanenitrile
SMILESCC1(C)C(C(=O)C(C#N)c2ccccc2Cl)C1(C)C
InChIInChI=1S/C16H18ClNO/c1-15(2)14(16(15,3)4)13(19)11(9-18)10-7-5-6-8-12(10)17/h5-8,11,14H,1-4H3
InChIKeyOOOBSORRDDMIPZ-UHFFFAOYSA-N
MW275.78 g/mol
LogP4.20
Rot. Bonds3

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

2-(2-chlorophenyl)-3-oxo-3-(2,2,3,3-tetramethylcyclopropyl)propanenitrile (PubChem CID 66478242) has the molecular formula C16H18ClNO and a molecular weight of 275.78 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-3-oxo-3-(2,2,3,3-tetramethylcyclopropyl)propanenitrile.

Molecular Properties

Compound Name2-(2-chlorophenyl)-3-oxo-3-(2,2,3,3-tetramethylcyclopropyl)propanenitrile
PubChem CID66478242
Molecular FormulaC16H18ClNO
Molecular Weight275.78 g/mol
Exact Mass275.11
IUPAC Name2-(2-chlorophenyl)-3-oxo-3-(2,2,3,3-tetramethylcyclopropyl)propanenitrile
SMILESCC1(C)C(C(=O)C(C#N)c2ccccc2Cl)C1(C)C
InChIInChI=1S/C16H18ClNO/c1-15(2)14(16(15,3)4)13(19)11(9-18)10-7-5-6-8-12(10)17/h5-8,11,14H,1-4H3
InChIKeyOOOBSORRDDMIPZ-UHFFFAOYSA-N
XLogP4.20
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.78
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-3-oxo-3-(2,2,3,3-tetramethylcyclopropyl)propanenitrile?
The IUPAC name of 2-(2-chlorophenyl)-3-oxo-3-(2,2,3,3-tetramethylcyclopropyl)propanenitrile (CID 66478242) is 2-(2-chlorophenyl)-3-oxo-3-(2,2,3,3-tetramethylcyclopropyl)propanenitrile.
What is the SMILES notation for 2-(2-chlorophenyl)-3-oxo-3-(2,2,3,3-tetramethylcyclopropyl)propanenitrile?
The canonical SMILES for 2-(2-chlorophenyl)-3-oxo-3-(2,2,3,3-tetramethylcyclopropyl)propanenitrile is CC1(C)C(C(=O)C(C#N)c2ccccc2Cl)C1(C)C.
What is the InChIKey of 2-(2-chlorophenyl)-3-oxo-3-(2,2,3,3-tetramethylcyclopropyl)propanenitrile?
The InChIKey is OOOBSORRDDMIPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO/c1-15(2)14(16(15,3)4)13(19)11(9-18)10-7-5-6-8-12(10)17/h5-8,11,14H,1-4H3.
What are the key properties of 2-(2-chlorophenyl)-3-oxo-3-(2,2,3,3-tetramethylcyclopropyl)propanenitrile?
2-(2-chlorophenyl)-3-oxo-3-(2,2,3,3-tetramethylcyclopropyl)propanenitrile has a molecular weight of 275.78 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-3-oxo-3-(2,2,3,3-tetramethylcyclopropyl)propanenitrile is sourced from PubChem (CID 66478242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).