2-(3-bromoanilino)-4-oxo-4-pyrrolidin-1-ylbutanenitrile

C14H16BrN3O — CID 66431510

IUPAC2-(3-bromoanilino)-4-oxo-4-pyrrolidin-1-ylbutanenitrile
SMILESN#CC(CC(=O)N1CCCC1)Nc1cccc(Br)c1
InChIInChI=1S/C14H16BrN3O/c15-11-4-3-5-12(8-11)17-13(10-16)9-14(19)18-6-1-2-7-18/h3-5,8,13,17H,1-2,6-7,9H2
InChIKeyCIZAFJHPFICNKL-UHFFFAOYSA-N
MW322.21 g/mol
LogP2.77
Rot. Bonds4

About 2-(3-bromoanilino)-4-oxo-4-pyrrolidin-1-ylbutanenitrile

2-(3-bromoanilino)-4-oxo-4-pyrrolidin-1-ylbutanenitrile (PubChem CID 66431510) has the molecular formula C14H16BrN3O and a molecular weight of 322.21 g/mol. Its IUPAC name is 2-(3-bromoanilino)-4-oxo-4-pyrrolidin-1-ylbutanenitrile.

Molecular Properties

Compound Name2-(3-bromoanilino)-4-oxo-4-pyrrolidin-1-ylbutanenitrile
PubChem CID66431510
Molecular FormulaC14H16BrN3O
Molecular Weight322.21 g/mol
Exact Mass321.05
IUPAC Name2-(3-bromoanilino)-4-oxo-4-pyrrolidin-1-ylbutanenitrile
SMILESN#CC(CC(=O)N1CCCC1)Nc1cccc(Br)c1
InChIInChI=1S/C14H16BrN3O/c15-11-4-3-5-12(8-11)17-13(10-16)9-14(19)18-6-1-2-7-18/h3-5,8,13,17H,1-2,6-7,9H2
InChIKeyCIZAFJHPFICNKL-UHFFFAOYSA-N
XLogP2.77
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.21
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-bromoanilino)-4-oxo-4-pyrrolidin-1-ylbutanenitrile
CID 66431718
3-(3-bromoanilino)-3-cyano-N,N-diethylpropanamide
CID 66431283
2-(3-bromophenyl)-N-(2-oxo-2-piperidin-1-ylethyl)acetamide
CID 112990956
3-(3-bromophenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 60629350
(3R)-3-(5-bromo-2-hydroxyphenyl)-3-phenyl-1-pyrrolidin-1-ylpropan-1-one
CID 1314550
(3S)-3-(5-bromo-2-hydroxyphenyl)-3-phenyl-1-pyrrolidin-1-ylpropan-1-one
CID 1314551
4-(3-bromophenoxy)-1-pyrrolidin-1-ylbutan-1-one
CID 112760327
3-amino-3-(5-bromo-2-methylphenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 116851410
3-cyano-3-(3-fluoroanilino)-N-methylpropanamide
CID 66428420
2-[4-[2-(3-bromophenyl)acetyl]piperazin-1-yl]butanenitrile
CID 63337820
2-(azepan-1-yl)-N-(3-bromophenyl)acetamide
CID 2958639
5-bromo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzonitrile
CID 114235947

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromoanilino)-4-oxo-4-pyrrolidin-1-ylbutanenitrile?
The IUPAC name of 2-(3-bromoanilino)-4-oxo-4-pyrrolidin-1-ylbutanenitrile (CID 66431510) is 2-(3-bromoanilino)-4-oxo-4-pyrrolidin-1-ylbutanenitrile.
What is the SMILES notation for 2-(3-bromoanilino)-4-oxo-4-pyrrolidin-1-ylbutanenitrile?
The canonical SMILES for 2-(3-bromoanilino)-4-oxo-4-pyrrolidin-1-ylbutanenitrile is N#CC(CC(=O)N1CCCC1)Nc1cccc(Br)c1.
What is the InChIKey of 2-(3-bromoanilino)-4-oxo-4-pyrrolidin-1-ylbutanenitrile?
The InChIKey is CIZAFJHPFICNKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O/c15-11-4-3-5-12(8-11)17-13(10-16)9-14(19)18-6-1-2-7-18/h3-5,8,13,17H,1-2,6-7,9H2.
What are the key properties of 2-(3-bromoanilino)-4-oxo-4-pyrrolidin-1-ylbutanenitrile?
2-(3-bromoanilino)-4-oxo-4-pyrrolidin-1-ylbutanenitrile has a molecular weight of 322.21 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromoanilino)-4-oxo-4-pyrrolidin-1-ylbutanenitrile is sourced from PubChem (CID 66431510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).