2-(4-chlorophenyl)-3-oxobutanenitrile

C10H8ClNO — CID 21280

IUPAC2-(4-chlorophenyl)-3-oxobutanenitrile
SMILESCC(=O)C(C#N)c1ccc(Cl)cc1
InChIInChI=1S/C10H8ClNO/c1-7(13)10(6-12)8-2-4-9(11)5-3-8/h2-5,10H,1H3
InChIKeyIPBZEJZUAZXNOS-UHFFFAOYSA-N
MW193.63 g/mol
LogP2.54
Rot. Bonds2

About 2-(4-chlorophenyl)-3-oxobutanenitrile

2-(4-chlorophenyl)-3-oxobutanenitrile (PubChem CID 21280) has the molecular formula C10H8ClNO and a molecular weight of 193.63 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-oxobutanenitrile.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3-oxobutanenitrile
PubChem CID21280
Molecular FormulaC10H8ClNO
Molecular Weight193.63 g/mol
Exact Mass193.03
IUPAC Name2-(4-chlorophenyl)-3-oxobutanenitrile
SMILESCC(=O)C(C#N)c1ccc(Cl)cc1
InChIInChI=1S/C10H8ClNO/c1-7(13)10(6-12)8-2-4-9(11)5-3-8/h2-5,10H,1H3
InChIKeyIPBZEJZUAZXNOS-UHFFFAOYSA-N
XLogP2.54
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.63
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-3-oxobutanenitrile?
The IUPAC name of 2-(4-chlorophenyl)-3-oxobutanenitrile (CID 21280) is 2-(4-chlorophenyl)-3-oxobutanenitrile.
What is the SMILES notation for 2-(4-chlorophenyl)-3-oxobutanenitrile?
The canonical SMILES for 2-(4-chlorophenyl)-3-oxobutanenitrile is CC(=O)C(C#N)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-3-oxobutanenitrile?
The InChIKey is IPBZEJZUAZXNOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO/c1-7(13)10(6-12)8-2-4-9(11)5-3-8/h2-5,10H,1H3.
What are the key properties of 2-(4-chlorophenyl)-3-oxobutanenitrile?
2-(4-chlorophenyl)-3-oxobutanenitrile has a molecular weight of 193.63 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-3-oxobutanenitrile is sourced from PubChem (CID 21280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).