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

C14H16BrN3O — CID 66431718

IUPAC2-(2-bromoanilino)-4-oxo-4-pyrrolidin-1-ylbutanenitrile
SMILESN#CC(CC(=O)N1CCCC1)Nc1ccccc1Br
InChIInChI=1S/C14H16BrN3O/c15-12-5-1-2-6-13(12)17-11(10-16)9-14(19)18-7-3-4-8-18/h1-2,5-6,11,17H,3-4,7-9H2
InChIKeyYJEYDSQZXBGHPH-UHFFFAOYSA-N
MW322.21 g/mol
LogP2.77
Rot. Bonds4

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

2-(2-bromoanilino)-4-oxo-4-pyrrolidin-1-ylbutanenitrile (PubChem CID 66431718) has the molecular formula C14H16BrN3O and a molecular weight of 322.21 g/mol. Its IUPAC name is 2-(2-bromoanilino)-4-oxo-4-pyrrolidin-1-ylbutanenitrile.

Molecular Properties

Compound Name2-(2-bromoanilino)-4-oxo-4-pyrrolidin-1-ylbutanenitrile
PubChem CID66431718
Molecular FormulaC14H16BrN3O
Molecular Weight322.21 g/mol
Exact Mass321.05
IUPAC Name2-(2-bromoanilino)-4-oxo-4-pyrrolidin-1-ylbutanenitrile
SMILESN#CC(CC(=O)N1CCCC1)Nc1ccccc1Br
InChIInChI=1S/C14H16BrN3O/c15-12-5-1-2-6-13(12)17-11(10-16)9-14(19)18-7-3-4-8-18/h1-2,5-6,11,17H,3-4,7-9H2
InChIKeyYJEYDSQZXBGHPH-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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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromoanilino)-4-oxo-4-pyrrolidin-1-ylbutanenitrile?
The IUPAC name of 2-(2-bromoanilino)-4-oxo-4-pyrrolidin-1-ylbutanenitrile (CID 66431718) is 2-(2-bromoanilino)-4-oxo-4-pyrrolidin-1-ylbutanenitrile.
What is the SMILES notation for 2-(2-bromoanilino)-4-oxo-4-pyrrolidin-1-ylbutanenitrile?
The canonical SMILES for 2-(2-bromoanilino)-4-oxo-4-pyrrolidin-1-ylbutanenitrile is N#CC(CC(=O)N1CCCC1)Nc1ccccc1Br.
What is the InChIKey of 2-(2-bromoanilino)-4-oxo-4-pyrrolidin-1-ylbutanenitrile?
The InChIKey is YJEYDSQZXBGHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O/c15-12-5-1-2-6-13(12)17-11(10-16)9-14(19)18-7-3-4-8-18/h1-2,5-6,11,17H,3-4,7-9H2.
What are the key properties of 2-(2-bromoanilino)-4-oxo-4-pyrrolidin-1-ylbutanenitrile?
2-(2-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-(2-bromoanilino)-4-oxo-4-pyrrolidin-1-ylbutanenitrile is sourced from PubChem (CID 66431718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).