3-(2-chlorophenyl)-3-oxopropanenitrile

C9H6ClNO — CID 2734201

IUPAC3-(2-chlorophenyl)-3-oxopropanenitrile
SMILESN#CCC(=O)c1ccccc1Cl
InChIInChI=1S/C9H6ClNO/c10-8-4-2-1-3-7(8)9(12)5-6-11/h1-4H,5H2
InChIKeySBSWHTFHLWSSQS-UHFFFAOYSA-N
MW179.61 g/mol
LogP2.44
Rot. Bonds2

About 3-(2-chlorophenyl)-3-oxopropanenitrile

3-(2-chlorophenyl)-3-oxopropanenitrile (PubChem CID 2734201) has the molecular formula C9H6ClNO and a molecular weight of 179.61 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(2-chlorophenyl)-3-oxopropanenitrile
PubChem CID2734201
Molecular FormulaC9H6ClNO
Molecular Weight179.61 g/mol
Exact Mass179.01
IUPAC Name3-(2-chlorophenyl)-3-oxopropanenitrile
SMILESN#CCC(=O)c1ccccc1Cl
InChIInChI=1S/C9H6ClNO/c10-8-4-2-1-3-7(8)9(12)5-6-11/h1-4H,5H2
InChIKeySBSWHTFHLWSSQS-UHFFFAOYSA-N
XLogP2.44
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.61
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-3-oxopropanenitrile?
The IUPAC name of 3-(2-chlorophenyl)-3-oxopropanenitrile (CID 2734201) is 3-(2-chlorophenyl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(2-chlorophenyl)-3-oxopropanenitrile?
The canonical SMILES for 3-(2-chlorophenyl)-3-oxopropanenitrile is N#CCC(=O)c1ccccc1Cl.
What is the InChIKey of 3-(2-chlorophenyl)-3-oxopropanenitrile?
The InChIKey is SBSWHTFHLWSSQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClNO/c10-8-4-2-1-3-7(8)9(12)5-6-11/h1-4H,5H2.
What are the key properties of 3-(2-chlorophenyl)-3-oxopropanenitrile?
3-(2-chlorophenyl)-3-oxopropanenitrile has a molecular weight of 179.61 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-3-oxopropanenitrile is sourced from PubChem (CID 2734201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).