3-bromo-4-[3-(cyclopropylamino)-2-oxopyrrolidin-1-yl]benzonitrile

C14H14BrN3O — CID 107794277

IUPAC3-bromo-4-[3-(cyclopropylamino)-2-oxopyrrolidin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCC(NC3CC3)C2=O)c(Br)c1
InChIInChI=1S/C14H14BrN3O/c15-11-7-9(8-16)1-4-13(11)18-6-5-12(14(18)19)17-10-2-3-10/h1,4,7,10,12,17H,2-3,5-6H2
InChIKeyUDCYTDBXKJTQET-UHFFFAOYSA-N
MW320.19 g/mol
LogP2.18
Rot. Bonds3

About 3-bromo-4-[3-(cyclopropylamino)-2-oxopyrrolidin-1-yl]benzonitrile

3-bromo-4-[3-(cyclopropylamino)-2-oxopyrrolidin-1-yl]benzonitrile (PubChem CID 107794277) has the molecular formula C14H14BrN3O and a molecular weight of 320.19 g/mol. Its IUPAC name is 3-bromo-4-[3-(cyclopropylamino)-2-oxopyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-bromo-4-[3-(cyclopropylamino)-2-oxopyrrolidin-1-yl]benzonitrile
PubChem CID107794277
Molecular FormulaC14H14BrN3O
Molecular Weight320.19 g/mol
Exact Mass319.03
IUPAC Name3-bromo-4-[3-(cyclopropylamino)-2-oxopyrrolidin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCC(NC3CC3)C2=O)c(Br)c1
InChIInChI=1S/C14H14BrN3O/c15-11-7-9(8-16)1-4-13(11)18-6-5-12(14(18)19)17-10-2-3-10/h1,4,7,10,12,17H,2-3,5-6H2
InChIKeyUDCYTDBXKJTQET-UHFFFAOYSA-N
XLogP2.18
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.19
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-4-[3-(methylamino)-2-oxopyrrolidin-1-yl]benzonitrile
CID 114002202
3-chloro-4-[3-(cyclopropylamino)-2-oxopiperidin-1-yl]benzonitrile
CID 107810414
3-bromo-4-(3-bromo-2-oxopiperidin-1-yl)benzonitrile
CID 107794215
3-chloro-4-[3-(methylamino)-2-oxopyrrolidin-1-yl]benzonitrile
CID 107810418
2-[3-(cyclopropylamino)-2-oxopiperidin-1-yl]-6-methylbenzonitrile
CID 107801583
3-bromo-4-(4-ethenyl-2-oxopyrrolidin-1-yl)benzonitrile
CID 168685980
4-(azepan-1-yl)-3-bromobenzonitrile
CID 79018836
4-(azocan-1-yl)-3-bromobenzonitrile
CID 79018837
3-bromo-4-(4,4-dimethylpiperidin-1-yl)benzonitrile
CID 66632299
4-[4-(aminomethyl)piperidin-1-yl]-3-bromobenzonitrile
CID 79018753
4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-bromobenzonitrile
CID 82796884
1-(2-bromo-4-cyanophenyl)-N-methylpyrrolidine-2-carboxamide
CID 82797077

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[3-(cyclopropylamino)-2-oxopyrrolidin-1-yl]benzonitrile?
The IUPAC name of 3-bromo-4-[3-(cyclopropylamino)-2-oxopyrrolidin-1-yl]benzonitrile (CID 107794277) is 3-bromo-4-[3-(cyclopropylamino)-2-oxopyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 3-bromo-4-[3-(cyclopropylamino)-2-oxopyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 3-bromo-4-[3-(cyclopropylamino)-2-oxopyrrolidin-1-yl]benzonitrile is N#Cc1ccc(N2CCC(NC3CC3)C2=O)c(Br)c1.
What is the InChIKey of 3-bromo-4-[3-(cyclopropylamino)-2-oxopyrrolidin-1-yl]benzonitrile?
The InChIKey is UDCYTDBXKJTQET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O/c15-11-7-9(8-16)1-4-13(11)18-6-5-12(14(18)19)17-10-2-3-10/h1,4,7,10,12,17H,2-3,5-6H2.
What are the key properties of 3-bromo-4-[3-(cyclopropylamino)-2-oxopyrrolidin-1-yl]benzonitrile?
3-bromo-4-[3-(cyclopropylamino)-2-oxopyrrolidin-1-yl]benzonitrile has a molecular weight of 320.19 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[3-(cyclopropylamino)-2-oxopyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 107794277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).