3-(2,3-dichlorophenyl)-3-oxopropanenitrile

C9H5Cl2NO — CID 12630810

IUPAC3-(2,3-dichlorophenyl)-3-oxopropanenitrile
SMILESN#CCC(=O)c1cccc(Cl)c1Cl
InChIInChI=1S/C9H5Cl2NO/c10-7-3-1-2-6(9(7)11)8(13)4-5-12/h1-3H,4H2
InChIKeyIIIBLZWDWAXKNN-UHFFFAOYSA-N
MW214.05 g/mol
LogP3.09
Rot. Bonds2

About 3-(2,3-dichlorophenyl)-3-oxopropanenitrile

3-(2,3-dichlorophenyl)-3-oxopropanenitrile (PubChem CID 12630810) has the molecular formula C9H5Cl2NO and a molecular weight of 214.05 g/mol. Its IUPAC name is 3-(2,3-dichlorophenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(2,3-dichlorophenyl)-3-oxopropanenitrile
PubChem CID12630810
Molecular FormulaC9H5Cl2NO
Molecular Weight214.05 g/mol
Exact Mass212.97
IUPAC Name3-(2,3-dichlorophenyl)-3-oxopropanenitrile
SMILESN#CCC(=O)c1cccc(Cl)c1Cl
InChIInChI=1S/C9H5Cl2NO/c10-7-3-1-2-6(9(7)11)8(13)4-5-12/h1-3H,4H2
InChIKeyIIIBLZWDWAXKNN-UHFFFAOYSA-N
XLogP3.09
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.05
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dichlorophenyl)-3-oxopropanenitrile?
The IUPAC name of 3-(2,3-dichlorophenyl)-3-oxopropanenitrile (CID 12630810) is 3-(2,3-dichlorophenyl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(2,3-dichlorophenyl)-3-oxopropanenitrile?
The canonical SMILES for 3-(2,3-dichlorophenyl)-3-oxopropanenitrile is N#CCC(=O)c1cccc(Cl)c1Cl.
What is the InChIKey of 3-(2,3-dichlorophenyl)-3-oxopropanenitrile?
The InChIKey is IIIBLZWDWAXKNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Cl2NO/c10-7-3-1-2-6(9(7)11)8(13)4-5-12/h1-3H,4H2.
What are the key properties of 3-(2,3-dichlorophenyl)-3-oxopropanenitrile?
3-(2,3-dichlorophenyl)-3-oxopropanenitrile has a molecular weight of 214.05 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dichlorophenyl)-3-oxopropanenitrile is sourced from PubChem (CID 12630810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).