3-(3-bromo-2-oxopyrrolidin-1-yl)benzonitrile

C11H9BrN2O — CID 63789453

IUPAC3-(3-bromo-2-oxopyrrolidin-1-yl)benzonitrile
SMILESN#Cc1cccc(N2CCC(Br)C2=O)c1
InChIInChI=1S/C11H9BrN2O/c12-10-4-5-14(11(10)15)9-3-1-2-8(6-9)7-13/h1-3,6,10H,4-5H2
InChIKeyBGFOTQIWQSUZCA-UHFFFAOYSA-N
MW265.11 g/mol
LogP2.06
Rot. Bonds1

About 3-(3-bromo-2-oxopyrrolidin-1-yl)benzonitrile

3-(3-bromo-2-oxopyrrolidin-1-yl)benzonitrile (PubChem CID 63789453) has the molecular formula C11H9BrN2O and a molecular weight of 265.11 g/mol. Its IUPAC name is 3-(3-bromo-2-oxopyrrolidin-1-yl)benzonitrile.

Molecular Properties

Compound Name3-(3-bromo-2-oxopyrrolidin-1-yl)benzonitrile
PubChem CID63789453
Molecular FormulaC11H9BrN2O
Molecular Weight265.11 g/mol
Exact Mass263.99
IUPAC Name3-(3-bromo-2-oxopyrrolidin-1-yl)benzonitrile
SMILESN#Cc1cccc(N2CCC(Br)C2=O)c1
InChIInChI=1S/C11H9BrN2O/c12-10-4-5-14(11(10)15)9-3-1-2-8(6-9)7-13/h1-3,6,10H,4-5H2
InChIKeyBGFOTQIWQSUZCA-UHFFFAOYSA-N
XLogP2.06
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.11
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-2-oxopyrrolidin-1-yl)benzonitrile?
The IUPAC name of 3-(3-bromo-2-oxopyrrolidin-1-yl)benzonitrile (CID 63789453) is 3-(3-bromo-2-oxopyrrolidin-1-yl)benzonitrile.
What is the SMILES notation for 3-(3-bromo-2-oxopyrrolidin-1-yl)benzonitrile?
The canonical SMILES for 3-(3-bromo-2-oxopyrrolidin-1-yl)benzonitrile is N#Cc1cccc(N2CCC(Br)C2=O)c1.
What is the InChIKey of 3-(3-bromo-2-oxopyrrolidin-1-yl)benzonitrile?
The InChIKey is BGFOTQIWQSUZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2O/c12-10-4-5-14(11(10)15)9-3-1-2-8(6-9)7-13/h1-3,6,10H,4-5H2.
What are the key properties of 3-(3-bromo-2-oxopyrrolidin-1-yl)benzonitrile?
3-(3-bromo-2-oxopyrrolidin-1-yl)benzonitrile has a molecular weight of 265.11 g/mol, XLogP of 2.06, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-2-oxopyrrolidin-1-yl)benzonitrile is sourced from PubChem (CID 63789453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).