4-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]pyridine-2-carbonitrile

C11H10BrN3O — CID 168505992

IUPAC4-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]pyridine-2-carbonitrile
SMILESN#Cc1cc(N2CC(CBr)CC2=O)ccn1
InChIInChI=1S/C11H10BrN3O/c12-5-8-3-11(16)15(7-8)10-1-2-14-9(4-10)6-13/h1-2,4,8H,3,5,7H2
InChIKeyWYJXJGDUNGXAMJ-UHFFFAOYSA-N
MW280.12 g/mol
LogP1.70
Rot. Bonds2

About 4-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]pyridine-2-carbonitrile

4-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]pyridine-2-carbonitrile (PubChem CID 168505992) has the molecular formula C11H10BrN3O and a molecular weight of 280.12 g/mol. Its IUPAC name is 4-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]pyridine-2-carbonitrile
PubChem CID168505992
Molecular FormulaC11H10BrN3O
Molecular Weight280.12 g/mol
Exact Mass279.00
IUPAC Name4-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]pyridine-2-carbonitrile
SMILESN#Cc1cc(N2CC(CBr)CC2=O)ccn1
InChIInChI=1S/C11H10BrN3O/c12-5-8-3-11(16)15(7-8)10-1-2-14-9(4-10)6-13/h1-2,4,8H,3,5,7H2
InChIKeyWYJXJGDUNGXAMJ-UHFFFAOYSA-N
XLogP1.70
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.12
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-chloro-2-oxopyrrolidin-1-yl)pyridine-2-carbonitrile
CID 168689640
1-(2-cyano-4-pyridinyl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168712748
1-(2-bromo-4-pyridinyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168663955
1-(2H-benzotriazol-5-yl)-4-(bromomethyl)pyrrolidin-2-one
CID 168505547
4-(bromomethyl)-1-phenylpyrrolidin-2-one
CID 23591967
4-(bromomethyl)-1-(3-methylphenyl)pyrrolidin-2-one
CID 168504686
4-(aminomethyl)-1-(2-methyl-4-pyridinyl)pyrrolidin-2-one
CID 168660066
4-(bromomethyl)-1-(6-methyl-3-pyridinyl)pyrrolidin-2-one
CID 168504461
4-(bromomethyl)-1-(4-hydroxy-3-methylphenyl)pyrrolidin-2-one
CID 168504407
4-(bromomethyl)-1-(6-chloro-3-pyridinyl)pyrrolidin-2-one
CID 168505603
2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-4-chloropyridine-3-carbaldehyde
CID 168506365
1-(3-aminopyrazin-2-yl)-4-(bromomethyl)pyrrolidin-2-one
CID 168506379

Frequently Asked Questions

What is the IUPAC name of 4-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]pyridine-2-carbonitrile?
The IUPAC name of 4-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]pyridine-2-carbonitrile (CID 168505992) is 4-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 4-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]pyridine-2-carbonitrile?
The canonical SMILES for 4-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]pyridine-2-carbonitrile is N#Cc1cc(N2CC(CBr)CC2=O)ccn1.
What is the InChIKey of 4-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]pyridine-2-carbonitrile?
The InChIKey is WYJXJGDUNGXAMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3O/c12-5-8-3-11(16)15(7-8)10-1-2-14-9(4-10)6-13/h1-2,4,8H,3,5,7H2.
What are the key properties of 4-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]pyridine-2-carbonitrile?
4-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]pyridine-2-carbonitrile has a molecular weight of 280.12 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 168505992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).