2-(3,4-dichlorophenyl)-3-(1,3-dioxolan-2-yl)propanenitrile

C12H11Cl2NO2 — CID 22613808

IUPAC2-(3,4-dichlorophenyl)-3-(1,3-dioxolan-2-yl)propanenitrile
SMILESN#CC(CC1OCCO1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H11Cl2NO2/c13-10-2-1-8(5-11(10)14)9(7-15)6-12-16-3-4-17-12/h1-2,5,9,12H,3-4,6H2
InChIKeyDUMUVYVMODGYSZ-UHFFFAOYSA-N
MW272.13 g/mol
LogP3.36
Rot. Bonds3

About 2-(3,4-dichlorophenyl)-3-(1,3-dioxolan-2-yl)propanenitrile

2-(3,4-dichlorophenyl)-3-(1,3-dioxolan-2-yl)propanenitrile (PubChem CID 22613808) has the molecular formula C12H11Cl2NO2 and a molecular weight of 272.13 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-3-(1,3-dioxolan-2-yl)propanenitrile.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-3-(1,3-dioxolan-2-yl)propanenitrile
PubChem CID22613808
Molecular FormulaC12H11Cl2NO2
Molecular Weight272.13 g/mol
Exact Mass271.02
IUPAC Name2-(3,4-dichlorophenyl)-3-(1,3-dioxolan-2-yl)propanenitrile
SMILESN#CC(CC1OCCO1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H11Cl2NO2/c13-10-2-1-8(5-11(10)14)9(7-15)6-12-16-3-4-17-12/h1-2,5,9,12H,3-4,6H2
InChIKeyDUMUVYVMODGYSZ-UHFFFAOYSA-N
XLogP3.36
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.13
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-3-(1,3-dioxolan-2-yl)propanenitrile?
The IUPAC name of 2-(3,4-dichlorophenyl)-3-(1,3-dioxolan-2-yl)propanenitrile (CID 22613808) is 2-(3,4-dichlorophenyl)-3-(1,3-dioxolan-2-yl)propanenitrile.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-3-(1,3-dioxolan-2-yl)propanenitrile?
The canonical SMILES for 2-(3,4-dichlorophenyl)-3-(1,3-dioxolan-2-yl)propanenitrile is N#CC(CC1OCCO1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-3-(1,3-dioxolan-2-yl)propanenitrile?
The InChIKey is DUMUVYVMODGYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2NO2/c13-10-2-1-8(5-11(10)14)9(7-15)6-12-16-3-4-17-12/h1-2,5,9,12H,3-4,6H2.
What are the key properties of 2-(3,4-dichlorophenyl)-3-(1,3-dioxolan-2-yl)propanenitrile?
2-(3,4-dichlorophenyl)-3-(1,3-dioxolan-2-yl)propanenitrile has a molecular weight of 272.13 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-3-(1,3-dioxolan-2-yl)propanenitrile is sourced from PubChem (CID 22613808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).