3-(2,4-dichlorophenyl)butanenitrile;ethane

C12H15Cl2N — CID 145081047

IUPAC3-(2,4-dichlorophenyl)butanenitrile;ethane
SMILESCC.CC(CC#N)c1ccc(Cl)cc1Cl
InChIInChI=1S/C10H9Cl2N.C2H6/c1-7(4-5-13)9-3-2-8(11)6-10(9)12;1-2/h2-3,6-7H,4H2,1H3;1-2H3
InChIKeyFAAJUEREYALLMS-UHFFFAOYSA-N
MW244.16 g/mol
LogP5.04
Rot. Bonds2

About 3-(2,4-dichlorophenyl)butanenitrile;ethane

3-(2,4-dichlorophenyl)butanenitrile;ethane (PubChem CID 145081047) has the molecular formula C12H15Cl2N and a molecular weight of 244.16 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)butanenitrile;ethane.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)butanenitrile;ethane
PubChem CID145081047
Molecular FormulaC12H15Cl2N
Molecular Weight244.16 g/mol
Exact Mass243.06
IUPAC Name3-(2,4-dichlorophenyl)butanenitrile;ethane
SMILESCC.CC(CC#N)c1ccc(Cl)cc1Cl
InChIInChI=1S/C10H9Cl2N.C2H6/c1-7(4-5-13)9-3-2-8(11)6-10(9)12;1-2/h2-3,6-7H,4H2,1H3;1-2H3
InChIKeyFAAJUEREYALLMS-UHFFFAOYSA-N
XLogP5.04
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500244.16
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-(2,4-dichlorophenyl)-3-(methylamino)propanenitrile
CID 116955201
(3R)-3-(2,4-dichlorophenyl)butan-1-amine
CID 95914063
3-(3-chloro-4-fluorophenyl)butanenitrile
CID 83637580
3-(2,3-dichlorophenyl)butanenitrile
CID 83639930
4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]butanenitrile
CID 28579571
1-(2,4-dichlorophenyl)ethanamine;ethane
CID 142953133
4-(2,4-dichlorophenyl)-4-(methylamino)butanenitrile
CID 116955362
2,4-dichloro-1-(1-isocyanoethyl)benzene
CID 3974508
(1S)-1-(2,4-dichlorophenyl)ethanamine
CID 2496562
2-(2,4-dichlorophenyl)-2-(methylamino)acetonitrile
CID 43115042
2-(2,4-dichlorophenyl)-5-methyl-3-oxohexanenitrile
CID 13374432
2-(2,4-dichlorophenyl)-2-(3-methylbutylamino)acetonitrile
CID 82020101

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)butanenitrile;ethane?
The IUPAC name of 3-(2,4-dichlorophenyl)butanenitrile;ethane (CID 145081047) is 3-(2,4-dichlorophenyl)butanenitrile;ethane.
What is the SMILES notation for 3-(2,4-dichlorophenyl)butanenitrile;ethane?
The canonical SMILES for 3-(2,4-dichlorophenyl)butanenitrile;ethane is CC.CC(CC#N)c1ccc(Cl)cc1Cl.
What is the InChIKey of 3-(2,4-dichlorophenyl)butanenitrile;ethane?
The InChIKey is FAAJUEREYALLMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Cl2N.C2H6/c1-7(4-5-13)9-3-2-8(11)6-10(9)12;1-2/h2-3,6-7H,4H2,1H3;1-2H3.
What are the key properties of 3-(2,4-dichlorophenyl)butanenitrile;ethane?
3-(2,4-dichlorophenyl)butanenitrile;ethane has a molecular weight of 244.16 g/mol, XLogP of 5.04, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)butanenitrile;ethane is sourced from PubChem (CID 145081047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).