3-bromo-4-(3-bromo-2-oxopiperidin-1-yl)benzonitrile

C12H10Br2N2O — CID 107794215

IUPAC3-bromo-4-(3-bromo-2-oxopiperidin-1-yl)benzonitrile
SMILESN#Cc1ccc(N2CCCC(Br)C2=O)c(Br)c1
InChIInChI=1S/C12H10Br2N2O/c13-9-2-1-5-16(12(9)17)11-4-3-8(7-15)6-10(11)14/h3-4,6,9H,1-2,5H2
InChIKeyULRVUEOLZMYQMG-UHFFFAOYSA-N
MW358.03 g/mol
LogP3.21
Rot. Bonds1

About 3-bromo-4-(3-bromo-2-oxopiperidin-1-yl)benzonitrile

3-bromo-4-(3-bromo-2-oxopiperidin-1-yl)benzonitrile (PubChem CID 107794215) has the molecular formula C12H10Br2N2O and a molecular weight of 358.03 g/mol. Its IUPAC name is 3-bromo-4-(3-bromo-2-oxopiperidin-1-yl)benzonitrile.

Molecular Properties

Compound Name3-bromo-4-(3-bromo-2-oxopiperidin-1-yl)benzonitrile
PubChem CID107794215
Molecular FormulaC12H10Br2N2O
Molecular Weight358.03 g/mol
Exact Mass355.92
IUPAC Name3-bromo-4-(3-bromo-2-oxopiperidin-1-yl)benzonitrile
SMILESN#Cc1ccc(N2CCCC(Br)C2=O)c(Br)c1
InChIInChI=1S/C12H10Br2N2O/c13-9-2-1-5-16(12(9)17)11-4-3-8(7-15)6-10(11)14/h3-4,6,9H,1-2,5H2
InChIKeyULRVUEOLZMYQMG-UHFFFAOYSA-N
XLogP3.21
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.03
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-bromo-4-[3-(methylamino)-2-oxopyrrolidin-1-yl]benzonitrile
CID 114002202
3-bromo-4-[3-(cyclopropylamino)-2-oxopyrrolidin-1-yl]benzonitrile
CID 107794277
3-bromo-4-(3-hydroxypiperidin-1-yl)benzonitrile
CID 79018528
4-(azepan-1-yl)-3-bromobenzonitrile
CID 79018836
4-(azocan-1-yl)-3-bromobenzonitrile
CID 79018837
3-(3-bromo-2-oxopyrrolidin-1-yl)benzonitrile
CID 63789453
4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-bromobenzonitrile
CID 82796884
1-[1-(4-bromo-2-fluorophenyl)-2-oxopiperidin-3-yl]indole-6-carbonitrile
CID 22671245
3-chloro-4-[3-(cyclopropylamino)-2-oxopiperidin-1-yl]benzonitrile
CID 107810414
1-(2-bromo-4-cyanophenyl)-N-methylpyrrolidine-2-carboxamide
CID 82797077
3-bromo-4-(4-ethenyl-2-oxopyrrolidin-1-yl)benzonitrile
CID 168685980
3-bromo-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzonitrile
CID 107796158

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(3-bromo-2-oxopiperidin-1-yl)benzonitrile?
The IUPAC name of 3-bromo-4-(3-bromo-2-oxopiperidin-1-yl)benzonitrile (CID 107794215) is 3-bromo-4-(3-bromo-2-oxopiperidin-1-yl)benzonitrile.
What is the SMILES notation for 3-bromo-4-(3-bromo-2-oxopiperidin-1-yl)benzonitrile?
The canonical SMILES for 3-bromo-4-(3-bromo-2-oxopiperidin-1-yl)benzonitrile is N#Cc1ccc(N2CCCC(Br)C2=O)c(Br)c1.
What is the InChIKey of 3-bromo-4-(3-bromo-2-oxopiperidin-1-yl)benzonitrile?
The InChIKey is ULRVUEOLZMYQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Br2N2O/c13-9-2-1-5-16(12(9)17)11-4-3-8(7-15)6-10(11)14/h3-4,6,9H,1-2,5H2.
What are the key properties of 3-bromo-4-(3-bromo-2-oxopiperidin-1-yl)benzonitrile?
3-bromo-4-(3-bromo-2-oxopiperidin-1-yl)benzonitrile has a molecular weight of 358.03 g/mol, XLogP of 3.21, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(3-bromo-2-oxopiperidin-1-yl)benzonitrile is sourced from PubChem (CID 107794215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).