2-(4-chlorophenyl)-2-(2-ethyl-1,3-dioxolan-2-yl)acetonitrile

C13H14ClNO2 — CID 6453187

IUPAC2-(4-chlorophenyl)-2-(2-ethyl-1,3-dioxolan-2-yl)acetonitrile
SMILESCCC1(C(C#N)c2ccc(Cl)cc2)OCCO1
InChIInChI=1S/C13H14ClNO2/c1-2-13(16-7-8-17-13)12(9-15)10-3-5-11(14)6-4-10/h3-6,12H,2,7-8H2,1H3
InChIKeyYZCAFLAEZJEYSA-UHFFFAOYSA-N
MW251.71 g/mol
LogP3.10
Rot. Bonds3

About 2-(4-chlorophenyl)-2-(2-ethyl-1,3-dioxolan-2-yl)acetonitrile

2-(4-chlorophenyl)-2-(2-ethyl-1,3-dioxolan-2-yl)acetonitrile (PubChem CID 6453187) has the molecular formula C13H14ClNO2 and a molecular weight of 251.71 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-2-(2-ethyl-1,3-dioxolan-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(4-chlorophenyl)-2-(2-ethyl-1,3-dioxolan-2-yl)acetonitrile
PubChem CID6453187
Molecular FormulaC13H14ClNO2
Molecular Weight251.71 g/mol
Exact Mass251.07
IUPAC Name2-(4-chlorophenyl)-2-(2-ethyl-1,3-dioxolan-2-yl)acetonitrile
SMILESCCC1(C(C#N)c2ccc(Cl)cc2)OCCO1
InChIInChI=1S/C13H14ClNO2/c1-2-13(16-7-8-17-13)12(9-15)10-3-5-11(14)6-4-10/h3-6,12H,2,7-8H2,1H3
InChIKeyYZCAFLAEZJEYSA-UHFFFAOYSA-N
XLogP3.10
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.71
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-2-(2-ethyl-1,3-dioxolan-2-yl)acetonitrile?
The IUPAC name of 2-(4-chlorophenyl)-2-(2-ethyl-1,3-dioxolan-2-yl)acetonitrile (CID 6453187) is 2-(4-chlorophenyl)-2-(2-ethyl-1,3-dioxolan-2-yl)acetonitrile.
What is the SMILES notation for 2-(4-chlorophenyl)-2-(2-ethyl-1,3-dioxolan-2-yl)acetonitrile?
The canonical SMILES for 2-(4-chlorophenyl)-2-(2-ethyl-1,3-dioxolan-2-yl)acetonitrile is CCC1(C(C#N)c2ccc(Cl)cc2)OCCO1.
What is the InChIKey of 2-(4-chlorophenyl)-2-(2-ethyl-1,3-dioxolan-2-yl)acetonitrile?
The InChIKey is YZCAFLAEZJEYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO2/c1-2-13(16-7-8-17-13)12(9-15)10-3-5-11(14)6-4-10/h3-6,12H,2,7-8H2,1H3.
What are the key properties of 2-(4-chlorophenyl)-2-(2-ethyl-1,3-dioxolan-2-yl)acetonitrile?
2-(4-chlorophenyl)-2-(2-ethyl-1,3-dioxolan-2-yl)acetonitrile has a molecular weight of 251.71 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-2-(2-ethyl-1,3-dioxolan-2-yl)acetonitrile is sourced from PubChem (CID 6453187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).