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

C12H12BrN3O — CID 114002202

IUPAC3-bromo-4-[3-(methylamino)-2-oxopyrrolidin-1-yl]benzonitrile
SMILESCNC1CCN(c2ccc(C#N)cc2Br)C1=O
InChIInChI=1S/C12H12BrN3O/c1-15-10-4-5-16(12(10)17)11-3-2-8(7-14)6-9(11)13/h2-3,6,10,15H,4-5H2,1H3
InChIKeyDMNSMFXXEWTBKG-UHFFFAOYSA-N
MW294.15 g/mol
LogP1.65
Rot. Bonds2

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

3-bromo-4-[3-(methylamino)-2-oxopyrrolidin-1-yl]benzonitrile (PubChem CID 114002202) has the molecular formula C12H12BrN3O and a molecular weight of 294.15 g/mol. Its IUPAC name is 3-bromo-4-[3-(methylamino)-2-oxopyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-bromo-4-[3-(methylamino)-2-oxopyrrolidin-1-yl]benzonitrile
PubChem CID114002202
Molecular FormulaC12H12BrN3O
Molecular Weight294.15 g/mol
Exact Mass293.02
IUPAC Name3-bromo-4-[3-(methylamino)-2-oxopyrrolidin-1-yl]benzonitrile
SMILESCNC1CCN(c2ccc(C#N)cc2Br)C1=O
InChIInChI=1S/C12H12BrN3O/c1-15-10-4-5-16(12(10)17)11-3-2-8(7-14)6-9(11)13/h2-3,6,10,15H,4-5H2,1H3
InChIKeyDMNSMFXXEWTBKG-UHFFFAOYSA-N
XLogP1.65
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.15
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-4-[3-(cyclopropylamino)-2-oxopyrrolidin-1-yl]benzonitrile
CID 107794277
3-chloro-4-[3-(methylamino)-2-oxopyrrolidin-1-yl]benzonitrile
CID 107810418
3-bromo-4-(3-bromo-2-oxopiperidin-1-yl)benzonitrile
CID 107794215
1-(2-bromo-4-iodophenyl)-3-(methylamino)piperidin-2-one
CID 114261349
1-(2-bromo-4-cyanophenyl)-N-methylpyrrolidine-2-carboxamide
CID 82797077
1-(2-bromo-4-cyanophenyl)-N-methylpiperidine-2-carboxamide
CID 82797388
3-bromo-4-(4,4-dimethylpiperidin-1-yl)benzonitrile
CID 66632299
1-(3-bromo-4,5-dimethylphenyl)-3-(methylamino)pyrrolidin-2-one
CID 54047309
3-chloro-4-[3-(cyclopropylamino)-2-oxopiperidin-1-yl]benzonitrile
CID 107810414
3-bromo-4-(4-ethenyl-2-oxopyrrolidin-1-yl)benzonitrile
CID 168685980
1-(2-bromo-5-chloro-4-methylphenyl)-3-(methylamino)piperidin-2-one
CID 113445697
4-(azepan-1-yl)-3-bromobenzonitrile
CID 79018836

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[3-(methylamino)-2-oxopyrrolidin-1-yl]benzonitrile?
The IUPAC name of 3-bromo-4-[3-(methylamino)-2-oxopyrrolidin-1-yl]benzonitrile (CID 114002202) is 3-bromo-4-[3-(methylamino)-2-oxopyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 3-bromo-4-[3-(methylamino)-2-oxopyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 3-bromo-4-[3-(methylamino)-2-oxopyrrolidin-1-yl]benzonitrile is CNC1CCN(c2ccc(C#N)cc2Br)C1=O.
What is the InChIKey of 3-bromo-4-[3-(methylamino)-2-oxopyrrolidin-1-yl]benzonitrile?
The InChIKey is DMNSMFXXEWTBKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O/c1-15-10-4-5-16(12(10)17)11-3-2-8(7-14)6-9(11)13/h2-3,6,10,15H,4-5H2,1H3.
What are the key properties of 3-bromo-4-[3-(methylamino)-2-oxopyrrolidin-1-yl]benzonitrile?
3-bromo-4-[3-(methylamino)-2-oxopyrrolidin-1-yl]benzonitrile has a molecular weight of 294.15 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[3-(methylamino)-2-oxopyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 114002202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).