4-(4-bromophenyl)-4-oxobutanenitrile

C10H8BrNO — CID 13496887

IUPAC4-(4-bromophenyl)-4-oxobutanenitrile
SMILESN#CCCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C10H8BrNO/c11-9-5-3-8(4-6-9)10(13)2-1-7-12/h3-6H,1-2H2
InChIKeyUYGZSAQXYMVSOE-UHFFFAOYSA-N
MW238.08 g/mol
LogP2.94
Rot. Bonds3

About 4-(4-bromophenyl)-4-oxobutanenitrile

4-(4-bromophenyl)-4-oxobutanenitrile (PubChem CID 13496887) has the molecular formula C10H8BrNO and a molecular weight of 238.08 g/mol. Its IUPAC name is 4-(4-bromophenyl)-4-oxobutanenitrile.

Molecular Properties

Compound Name4-(4-bromophenyl)-4-oxobutanenitrile
PubChem CID13496887
Molecular FormulaC10H8BrNO
Molecular Weight238.08 g/mol
Exact Mass236.98
IUPAC Name4-(4-bromophenyl)-4-oxobutanenitrile
SMILESN#CCCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C10H8BrNO/c11-9-5-3-8(4-6-9)10(13)2-1-7-12/h3-6H,1-2H2
InChIKeyUYGZSAQXYMVSOE-UHFFFAOYSA-N
XLogP2.94
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.08
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-4-oxobutanenitrile?
The IUPAC name of 4-(4-bromophenyl)-4-oxobutanenitrile (CID 13496887) is 4-(4-bromophenyl)-4-oxobutanenitrile.
What is the SMILES notation for 4-(4-bromophenyl)-4-oxobutanenitrile?
The canonical SMILES for 4-(4-bromophenyl)-4-oxobutanenitrile is N#CCCC(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-(4-bromophenyl)-4-oxobutanenitrile?
The InChIKey is UYGZSAQXYMVSOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrNO/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-bromophenyl)-4-oxobutanenitrile?
4-(4-bromophenyl)-4-oxobutanenitrile has a molecular weight of 238.08 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-4-oxobutanenitrile is sourced from PubChem (CID 13496887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).