4-(azidomethyl)-1-(4-bromo-2-hydroxyphenyl)pyrrolidin-2-one

C11H11BrN4O2 — CID 168657898

IUPAC4-(azidomethyl)-1-(4-bromo-2-hydroxyphenyl)pyrrolidin-2-one
SMILES[N-]=[N+]=NCC1CC(=O)N(c2ccc(Br)cc2O)C1
InChIInChI=1S/C11H11BrN4O2/c12-8-1-2-9(10(17)4-8)16-6-7(3-11(16)18)5-14-15-13/h1-2,4,7,17H,3,5-6H2
InChIKeyLWSLIMSLGBMHAL-UHFFFAOYSA-N
MW311.14 g/mol
LogP2.82
Rot. Bonds3

About 4-(azidomethyl)-1-(4-bromo-2-hydroxyphenyl)pyrrolidin-2-one

4-(azidomethyl)-1-(4-bromo-2-hydroxyphenyl)pyrrolidin-2-one (PubChem CID 168657898) has the molecular formula C11H11BrN4O2 and a molecular weight of 311.14 g/mol. Its IUPAC name is 4-(azidomethyl)-1-(4-bromo-2-hydroxyphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(azidomethyl)-1-(4-bromo-2-hydroxyphenyl)pyrrolidin-2-one
PubChem CID168657898
Molecular FormulaC11H11BrN4O2
Molecular Weight311.14 g/mol
Exact Mass310.01
IUPAC Name4-(azidomethyl)-1-(4-bromo-2-hydroxyphenyl)pyrrolidin-2-one
SMILES[N-]=[N+]=NCC1CC(=O)N(c2ccc(Br)cc2O)C1
InChIInChI=1S/C11H11BrN4O2/c12-8-1-2-9(10(17)4-8)16-6-7(3-11(16)18)5-14-15-13/h1-2,4,7,17H,3,5-6H2
InChIKeyLWSLIMSLGBMHAL-UHFFFAOYSA-N
XLogP2.82
TPSA89.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.14
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

4-(azidomethyl)-1-[4-bromo-2-(methylamino)phenyl]pyrrolidin-2-one
CID 168656251
ethyl 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-bromobenzoate
CID 168656094
1-(4-bromo-2-hydroxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671653
methyl 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4-bromobenzoate
CID 168656305
4-(azidomethyl)-1-(2-bromo-4-iodophenyl)pyrrolidin-2-one
CID 168657954
2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-hydroxybenzoic acid
CID 168657961
4-(azidomethyl)-1-(4-hydroxy-2,5-dimethylphenyl)pyrrolidin-2-one
CID 168656904
3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4-hydroxybenzoic acid
CID 168657662
4-(azidomethyl)-1-(2-bromo-5-fluorophenyl)pyrrolidin-2-one
CID 168657674
1-(4-bromo-2-hydroxyphenyl)-4-chloropyrrolidin-2-one
CID 168689299
4-(azidomethyl)-1-(2-hydroxy-3,5-dimethylphenyl)pyrrolidin-2-one
CID 168656730
4-(azidomethyl)-1-(2-bromo-3-chlorophenyl)pyrrolidin-2-one
CID 168658393

Frequently Asked Questions

What is the IUPAC name of 4-(azidomethyl)-1-(4-bromo-2-hydroxyphenyl)pyrrolidin-2-one?
The IUPAC name of 4-(azidomethyl)-1-(4-bromo-2-hydroxyphenyl)pyrrolidin-2-one (CID 168657898) is 4-(azidomethyl)-1-(4-bromo-2-hydroxyphenyl)pyrrolidin-2-one.
What is the SMILES notation for 4-(azidomethyl)-1-(4-bromo-2-hydroxyphenyl)pyrrolidin-2-one?
The canonical SMILES for 4-(azidomethyl)-1-(4-bromo-2-hydroxyphenyl)pyrrolidin-2-one is [N-]=[N+]=NCC1CC(=O)N(c2ccc(Br)cc2O)C1.
What is the InChIKey of 4-(azidomethyl)-1-(4-bromo-2-hydroxyphenyl)pyrrolidin-2-one?
The InChIKey is LWSLIMSLGBMHAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN4O2/c12-8-1-2-9(10(17)4-8)16-6-7(3-11(16)18)5-14-15-13/h1-2,4,7,17H,3,5-6H2.
What are the key properties of 4-(azidomethyl)-1-(4-bromo-2-hydroxyphenyl)pyrrolidin-2-one?
4-(azidomethyl)-1-(4-bromo-2-hydroxyphenyl)pyrrolidin-2-one has a molecular weight of 311.14 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azidomethyl)-1-(4-bromo-2-hydroxyphenyl)pyrrolidin-2-one is sourced from PubChem (CID 168657898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).