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

C12H9Cl2NO2 — CID 141005164

IUPAC2-(3,4-dichlorophenyl)-3-(1,3-dioxol-2-yl)propanenitrile
SMILESN#CC(CC1OC=CO1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H9Cl2NO2/c13-10-2-1-8(5-11(10)14)9(7-15)6-12-16-3-4-17-12/h1-5,9,12H,6H2
InChIKeyJTLHFKXAUNXBMG-UHFFFAOYSA-N
MW270.12 g/mol
LogP3.83
Rot. Bonds3

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

2-(3,4-dichlorophenyl)-3-(1,3-dioxol-2-yl)propanenitrile (PubChem CID 141005164) has the molecular formula C12H9Cl2NO2 and a molecular weight of 270.12 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-3-(1,3-dioxol-2-yl)propanenitrile.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-3-(1,3-dioxol-2-yl)propanenitrile
PubChem CID141005164
Molecular FormulaC12H9Cl2NO2
Molecular Weight270.12 g/mol
Exact Mass269.00
IUPAC Name2-(3,4-dichlorophenyl)-3-(1,3-dioxol-2-yl)propanenitrile
SMILESN#CC(CC1OC=CO1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H9Cl2NO2/c13-10-2-1-8(5-11(10)14)9(7-15)6-12-16-3-4-17-12/h1-5,9,12H,6H2
InChIKeyJTLHFKXAUNXBMG-UHFFFAOYSA-N
XLogP3.83
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.12
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,4-dichlorophenyl)-4-phenylbutanenitrile
CID 82137373
2-(3,4-dichlorophenyl)-4-(dimethylamino)butanenitrile
CID 82089128
(2R)-2-amino-2-(3,4-dichlorophenyl)acetonitrile
CID 30082276
(2S)-2-amino-2-(3,4-dichlorophenyl)acetonitrile
CID 30082279
(2R)-2-(3,4-dichlorophenyl)-3-oxopropanenitrile
CID 94256868
4-(azepan-1-yl)-2-(3,4-dichlorophenyl)butanenitrile
CID 19909380
2-(3,4-dichlorophenyl)-4-hexyliminobutanenitrile
CID 57236753
(2S)-2-(3,4-dichlorophenyl)-2-(methylamino)acetonitrile
CID 28899008
2-(3,4-dichlorophenyl)-3,3,3-trifluoropropanenitrile
CID 79559917
2-(3,4-dichlorophenyl)-4-(4-methylpiperidin-1-yl)-4-oxobutanenitrile
CID 82138960
3-[1-(3,4-dichlorophenyl)propylamino]-2-methylpropanenitrile
CID 62647103
4-[tert-butyl(dimethyl)silyl]oxy-2-(3,4-dichlorophenyl)-3-hydroxybutanenitrile
CID 66975505

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-3-(1,3-dioxol-2-yl)propanenitrile?
The IUPAC name of 2-(3,4-dichlorophenyl)-3-(1,3-dioxol-2-yl)propanenitrile (CID 141005164) is 2-(3,4-dichlorophenyl)-3-(1,3-dioxol-2-yl)propanenitrile.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-3-(1,3-dioxol-2-yl)propanenitrile?
The canonical SMILES for 2-(3,4-dichlorophenyl)-3-(1,3-dioxol-2-yl)propanenitrile is N#CC(CC1OC=CO1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-3-(1,3-dioxol-2-yl)propanenitrile?
The InChIKey is JTLHFKXAUNXBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2NO2/c13-10-2-1-8(5-11(10)14)9(7-15)6-12-16-3-4-17-12/h1-5,9,12H,6H2.
What are the key properties of 2-(3,4-dichlorophenyl)-3-(1,3-dioxol-2-yl)propanenitrile?
2-(3,4-dichlorophenyl)-3-(1,3-dioxol-2-yl)propanenitrile has a molecular weight of 270.12 g/mol, XLogP of 3.83, 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-dioxol-2-yl)propanenitrile is sourced from PubChem (CID 141005164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).