4-(4-chlorophenyl)-4-oxobutanenitrile

C10H8ClNO — CID 587352

IUPAC4-(4-chlorophenyl)-4-oxobutanenitrile
SMILESN#CCCC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C10H8ClNO/c11-9-5-3-8(4-6-9)10(13)2-1-7-12/h3-6H,1-2H2
InChIKeyUJXMMEVNYHPAPU-UHFFFAOYSA-N
MW193.63 g/mol
LogP2.83
Rot. Bonds3

About 4-(4-chlorophenyl)-4-oxobutanenitrile

4-(4-chlorophenyl)-4-oxobutanenitrile (PubChem CID 587352) has the molecular formula C10H8ClNO and a molecular weight of 193.63 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-4-oxobutanenitrile.

Molecular Properties

Compound Name4-(4-chlorophenyl)-4-oxobutanenitrile
PubChem CID587352
Molecular FormulaC10H8ClNO
Molecular Weight193.63 g/mol
Exact Mass193.03
IUPAC Name4-(4-chlorophenyl)-4-oxobutanenitrile
SMILESN#CCCC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C10H8ClNO/c11-9-5-3-8(4-6-9)10(13)2-1-7-12/h3-6H,1-2H2
InChIKeyUJXMMEVNYHPAPU-UHFFFAOYSA-N
XLogP2.83
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.63
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-4-oxobutanenitrile?
The IUPAC name of 4-(4-chlorophenyl)-4-oxobutanenitrile (CID 587352) is 4-(4-chlorophenyl)-4-oxobutanenitrile.
What is the SMILES notation for 4-(4-chlorophenyl)-4-oxobutanenitrile?
The canonical SMILES for 4-(4-chlorophenyl)-4-oxobutanenitrile is N#CCCC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-4-oxobutanenitrile?
The InChIKey is UJXMMEVNYHPAPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO/c11-9-5-3-8(4-6-9)10(13)2-1-7-12/h3-6H,1-2H2.
What are the key properties of 4-(4-chlorophenyl)-4-oxobutanenitrile?
4-(4-chlorophenyl)-4-oxobutanenitrile has a molecular weight of 193.63 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-4-oxobutanenitrile is sourced from PubChem (CID 587352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).