3-bromo-1-[(2-methyltriazol-4-yl)methyl]pyrrolidin-2-one

C8H11BrN4O — CID 130908934

IUPAC3-bromo-1-[(2-methyltriazol-4-yl)methyl]pyrrolidin-2-one
SMILESCn1ncc(CN2CCC(Br)C2=O)n1
InChIInChI=1S/C8H11BrN4O/c1-12-10-4-6(11-12)5-13-3-2-7(9)8(13)14/h4,7H,2-3,5H2,1H3
InChIKeyIBZKDNOQOIYRMF-UHFFFAOYSA-N
MW259.11 g/mol
LogP0.31
Rot. Bonds2

About 3-bromo-1-[(2-methyltriazol-4-yl)methyl]pyrrolidin-2-one

3-bromo-1-[(2-methyltriazol-4-yl)methyl]pyrrolidin-2-one (PubChem CID 130908934) has the molecular formula C8H11BrN4O and a molecular weight of 259.11 g/mol. Its IUPAC name is 3-bromo-1-[(2-methyltriazol-4-yl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name3-bromo-1-[(2-methyltriazol-4-yl)methyl]pyrrolidin-2-one
PubChem CID130908934
Molecular FormulaC8H11BrN4O
Molecular Weight259.11 g/mol
Exact Mass258.01
IUPAC Name3-bromo-1-[(2-methyltriazol-4-yl)methyl]pyrrolidin-2-one
SMILESCn1ncc(CN2CCC(Br)C2=O)n1
InChIInChI=1S/C8H11BrN4O/c1-12-10-4-6(11-12)5-13-3-2-7(9)8(13)14/h4,7H,2-3,5H2,1H3
InChIKeyIBZKDNOQOIYRMF-UHFFFAOYSA-N
XLogP0.31
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.11
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-bromo-1-[(2-methyltriazol-4-yl)methyl]pyrrolidin-2-one?
The IUPAC name of 3-bromo-1-[(2-methyltriazol-4-yl)methyl]pyrrolidin-2-one (CID 130908934) is 3-bromo-1-[(2-methyltriazol-4-yl)methyl]pyrrolidin-2-one.
What is the SMILES notation for 3-bromo-1-[(2-methyltriazol-4-yl)methyl]pyrrolidin-2-one?
The canonical SMILES for 3-bromo-1-[(2-methyltriazol-4-yl)methyl]pyrrolidin-2-one is Cn1ncc(CN2CCC(Br)C2=O)n1.
What is the InChIKey of 3-bromo-1-[(2-methyltriazol-4-yl)methyl]pyrrolidin-2-one?
The InChIKey is IBZKDNOQOIYRMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN4O/c1-12-10-4-6(11-12)5-13-3-2-7(9)8(13)14/h4,7H,2-3,5H2,1H3.
What are the key properties of 3-bromo-1-[(2-methyltriazol-4-yl)methyl]pyrrolidin-2-one?
3-bromo-1-[(2-methyltriazol-4-yl)methyl]pyrrolidin-2-one has a molecular weight of 259.11 g/mol, XLogP of 0.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[(2-methyltriazol-4-yl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 130908934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).