2-(4-chlorophenyl)-3-(2-methyloxolan-3-yl)-3-oxopropanenitrile

C14H14ClNO2 — CID 79758655

IUPAC2-(4-chlorophenyl)-3-(2-methyloxolan-3-yl)-3-oxopropanenitrile
SMILESCC1OCCC1C(=O)C(C#N)c1ccc(Cl)cc1
InChIInChI=1S/C14H14ClNO2/c1-9-12(6-7-18-9)14(17)13(8-16)10-2-4-11(15)5-3-10/h2-5,9,12-13H,6-7H2,1H3
InChIKeyFNDKPNMJILSGLO-UHFFFAOYSA-N
MW263.72 g/mol
LogP2.94
Rot. Bonds3

About 2-(4-chlorophenyl)-3-(2-methyloxolan-3-yl)-3-oxopropanenitrile

2-(4-chlorophenyl)-3-(2-methyloxolan-3-yl)-3-oxopropanenitrile (PubChem CID 79758655) has the molecular formula C14H14ClNO2 and a molecular weight of 263.72 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-(2-methyloxolan-3-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3-(2-methyloxolan-3-yl)-3-oxopropanenitrile
PubChem CID79758655
Molecular FormulaC14H14ClNO2
Molecular Weight263.72 g/mol
Exact Mass263.07
IUPAC Name2-(4-chlorophenyl)-3-(2-methyloxolan-3-yl)-3-oxopropanenitrile
SMILESCC1OCCC1C(=O)C(C#N)c1ccc(Cl)cc1
InChIInChI=1S/C14H14ClNO2/c1-9-12(6-7-18-9)14(17)13(8-16)10-2-4-11(15)5-3-10/h2-5,9,12-13H,6-7H2,1H3
InChIKeyFNDKPNMJILSGLO-UHFFFAOYSA-N
XLogP2.94
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.72
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-3-(2-methyloxolan-3-yl)-3-oxopropanenitrile?
The IUPAC name of 2-(4-chlorophenyl)-3-(2-methyloxolan-3-yl)-3-oxopropanenitrile (CID 79758655) is 2-(4-chlorophenyl)-3-(2-methyloxolan-3-yl)-3-oxopropanenitrile.
What is the SMILES notation for 2-(4-chlorophenyl)-3-(2-methyloxolan-3-yl)-3-oxopropanenitrile?
The canonical SMILES for 2-(4-chlorophenyl)-3-(2-methyloxolan-3-yl)-3-oxopropanenitrile is CC1OCCC1C(=O)C(C#N)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-3-(2-methyloxolan-3-yl)-3-oxopropanenitrile?
The InChIKey is FNDKPNMJILSGLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO2/c1-9-12(6-7-18-9)14(17)13(8-16)10-2-4-11(15)5-3-10/h2-5,9,12-13H,6-7H2,1H3.
What are the key properties of 2-(4-chlorophenyl)-3-(2-methyloxolan-3-yl)-3-oxopropanenitrile?
2-(4-chlorophenyl)-3-(2-methyloxolan-3-yl)-3-oxopropanenitrile has a molecular weight of 263.72 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-3-(2-methyloxolan-3-yl)-3-oxopropanenitrile is sourced from PubChem (CID 79758655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).