1-(2H-benzotriazol-5-yl)-4-(bromomethyl)pyrrolidin-2-one

C11H11BrN4O — CID 168505547

IUPAC1-(2H-benzotriazol-5-yl)-4-(bromomethyl)pyrrolidin-2-one
SMILESO=C1CC(CBr)CN1c1ccc2n[nH]nc2c1
InChIInChI=1S/C11H11BrN4O/c12-5-7-3-11(17)16(6-7)8-1-2-9-10(4-8)14-15-13-9/h1-2,4,7H,3,5-6H2,(H,13,14,15)
InChIKeyAIDYNWPXFHSOBC-UHFFFAOYSA-N
MW295.14 g/mol
LogP1.71
Rot. Bonds2

About 1-(2H-benzotriazol-5-yl)-4-(bromomethyl)pyrrolidin-2-one

1-(2H-benzotriazol-5-yl)-4-(bromomethyl)pyrrolidin-2-one (PubChem CID 168505547) has the molecular formula C11H11BrN4O and a molecular weight of 295.14 g/mol. Its IUPAC name is 1-(2H-benzotriazol-5-yl)-4-(bromomethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(2H-benzotriazol-5-yl)-4-(bromomethyl)pyrrolidin-2-one
PubChem CID168505547
Molecular FormulaC11H11BrN4O
Molecular Weight295.14 g/mol
Exact Mass294.01
IUPAC Name1-(2H-benzotriazol-5-yl)-4-(bromomethyl)pyrrolidin-2-one
SMILESO=C1CC(CBr)CN1c1ccc2n[nH]nc2c1
InChIInChI=1S/C11H11BrN4O/c12-5-7-3-11(17)16(6-7)8-1-2-9-10(4-8)14-15-13-9/h1-2,4,7H,3,5-6H2,(H,13,14,15)
InChIKeyAIDYNWPXFHSOBC-UHFFFAOYSA-N
XLogP1.71
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.14
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(bromomethyl)-1-(4-hydroxy-3-methylphenyl)pyrrolidin-2-one
CID 168504407
4-(bromomethyl)-1-phenylpyrrolidin-2-one
CID 23591967
4-(bromomethyl)-1-(4-pyrazol-1-ylphenyl)pyrrolidin-2-one
CID 168505566
4-(bromomethyl)-1-(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)pyrrolidin-2-one
CID 168505492
4-(bromomethyl)-1-(3-methylphenyl)pyrrolidin-2-one
CID 168504686
4-(bromomethyl)-1-(3-oxo-1,2-dihydroinden-5-yl)pyrrolidin-2-one
CID 168505993
4-(bromomethyl)-1-(4-methylsulfanylphenyl)pyrrolidin-2-one
CID 168504300
4-(bromomethyl)-1-(6-methyl-3-pyridinyl)pyrrolidin-2-one
CID 168504461
4-(bromomethyl)-1-(6-chloro-3-pyridinyl)pyrrolidin-2-one
CID 168505603
4-(bromomethyl)-1-(4-bromo-3-nitrophenyl)pyrrolidin-2-one
CID 168505528
4-(bromomethyl)-1-(5-methyl-1H-pyrazol-3-yl)pyrrolidin-2-one
CID 168504725
4-(bromomethyl)-1-(4-fluoro-3-methoxyphenyl)pyrrolidin-2-one
CID 168504141

Frequently Asked Questions

What is the IUPAC name of 1-(2H-benzotriazol-5-yl)-4-(bromomethyl)pyrrolidin-2-one?
The IUPAC name of 1-(2H-benzotriazol-5-yl)-4-(bromomethyl)pyrrolidin-2-one (CID 168505547) is 1-(2H-benzotriazol-5-yl)-4-(bromomethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(2H-benzotriazol-5-yl)-4-(bromomethyl)pyrrolidin-2-one?
The canonical SMILES for 1-(2H-benzotriazol-5-yl)-4-(bromomethyl)pyrrolidin-2-one is O=C1CC(CBr)CN1c1ccc2n[nH]nc2c1.
What is the InChIKey of 1-(2H-benzotriazol-5-yl)-4-(bromomethyl)pyrrolidin-2-one?
The InChIKey is AIDYNWPXFHSOBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN4O/c12-5-7-3-11(17)16(6-7)8-1-2-9-10(4-8)14-15-13-9/h1-2,4,7H,3,5-6H2,(H,13,14,15).
What are the key properties of 1-(2H-benzotriazol-5-yl)-4-(bromomethyl)pyrrolidin-2-one?
1-(2H-benzotriazol-5-yl)-4-(bromomethyl)pyrrolidin-2-one has a molecular weight of 295.14 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2H-benzotriazol-5-yl)-4-(bromomethyl)pyrrolidin-2-one is sourced from PubChem (CID 168505547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).