1-(2-bromo-4-pyridinyl)-3-cyclopropyl-2-oxopyrrolidine-3-carbonitrile

C13H12BrN3O — CID 121374381

IUPAC1-(2-bromo-4-pyridinyl)-3-cyclopropyl-2-oxopyrrolidine-3-carbonitrile
SMILESN#CC1(C2CC2)CCN(c2ccnc(Br)c2)C1=O
InChIInChI=1S/C13H12BrN3O/c14-11-7-10(3-5-16-11)17-6-4-13(8-15,12(17)18)9-1-2-9/h3,5,7,9H,1-2,4,6H2
InChIKeyLVWODLKQFMRSBI-UHFFFAOYSA-N
MW306.16 g/mol
LogP2.50
Rot. Bonds2

About 1-(2-bromo-4-pyridinyl)-3-cyclopropyl-2-oxopyrrolidine-3-carbonitrile

1-(2-bromo-4-pyridinyl)-3-cyclopropyl-2-oxopyrrolidine-3-carbonitrile (PubChem CID 121374381) has the molecular formula C13H12BrN3O and a molecular weight of 306.16 g/mol. Its IUPAC name is 1-(2-bromo-4-pyridinyl)-3-cyclopropyl-2-oxopyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name1-(2-bromo-4-pyridinyl)-3-cyclopropyl-2-oxopyrrolidine-3-carbonitrile
PubChem CID121374381
Molecular FormulaC13H12BrN3O
Molecular Weight306.16 g/mol
Exact Mass305.02
IUPAC Name1-(2-bromo-4-pyridinyl)-3-cyclopropyl-2-oxopyrrolidine-3-carbonitrile
SMILESN#CC1(C2CC2)CCN(c2ccnc(Br)c2)C1=O
InChIInChI=1S/C13H12BrN3O/c14-11-7-10(3-5-16-11)17-6-4-13(8-15,12(17)18)9-1-2-9/h3,5,7,9H,1-2,4,6H2
InChIKeyLVWODLKQFMRSBI-UHFFFAOYSA-N
XLogP2.50
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.16
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-pyridinyl)-3-cyclopropyl-2-oxopyrrolidine-3-carbonitrile?
The IUPAC name of 1-(2-bromo-4-pyridinyl)-3-cyclopropyl-2-oxopyrrolidine-3-carbonitrile (CID 121374381) is 1-(2-bromo-4-pyridinyl)-3-cyclopropyl-2-oxopyrrolidine-3-carbonitrile.
What is the SMILES notation for 1-(2-bromo-4-pyridinyl)-3-cyclopropyl-2-oxopyrrolidine-3-carbonitrile?
The canonical SMILES for 1-(2-bromo-4-pyridinyl)-3-cyclopropyl-2-oxopyrrolidine-3-carbonitrile is N#CC1(C2CC2)CCN(c2ccnc(Br)c2)C1=O.
What is the InChIKey of 1-(2-bromo-4-pyridinyl)-3-cyclopropyl-2-oxopyrrolidine-3-carbonitrile?
The InChIKey is LVWODLKQFMRSBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O/c14-11-7-10(3-5-16-11)17-6-4-13(8-15,12(17)18)9-1-2-9/h3,5,7,9H,1-2,4,6H2.
What are the key properties of 1-(2-bromo-4-pyridinyl)-3-cyclopropyl-2-oxopyrrolidine-3-carbonitrile?
1-(2-bromo-4-pyridinyl)-3-cyclopropyl-2-oxopyrrolidine-3-carbonitrile has a molecular weight of 306.16 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-pyridinyl)-3-cyclopropyl-2-oxopyrrolidine-3-carbonitrile is sourced from PubChem (CID 121374381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).