4-(azidomethyl)-1-(5-bromo-1,3-benzoxazol-2-yl)pyrrolidin-2-one

C12H10BrN5O2 — CID 168658564

IUPAC4-(azidomethyl)-1-(5-bromo-1,3-benzoxazol-2-yl)pyrrolidin-2-one
SMILES[N-]=[N+]=NCC1CC(=O)N(c2nc3cc(Br)ccc3o2)C1
InChIInChI=1S/C12H10BrN5O2/c13-8-1-2-10-9(4-8)16-12(20-10)18-6-7(3-11(18)19)5-15-17-14/h1-2,4,7H,3,5-6H2
InChIKeyFFNFTFLWAIGWAZ-UHFFFAOYSA-N
MW336.15 g/mol
LogP3.25
Rot. Bonds3

About 4-(azidomethyl)-1-(5-bromo-1,3-benzoxazol-2-yl)pyrrolidin-2-one

4-(azidomethyl)-1-(5-bromo-1,3-benzoxazol-2-yl)pyrrolidin-2-one (PubChem CID 168658564) has the molecular formula C12H10BrN5O2 and a molecular weight of 336.15 g/mol. Its IUPAC name is 4-(azidomethyl)-1-(5-bromo-1,3-benzoxazol-2-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(azidomethyl)-1-(5-bromo-1,3-benzoxazol-2-yl)pyrrolidin-2-one
PubChem CID168658564
Molecular FormulaC12H10BrN5O2
Molecular Weight336.15 g/mol
Exact Mass335.00
IUPAC Name4-(azidomethyl)-1-(5-bromo-1,3-benzoxazol-2-yl)pyrrolidin-2-one
SMILES[N-]=[N+]=NCC1CC(=O)N(c2nc3cc(Br)ccc3o2)C1
InChIInChI=1S/C12H10BrN5O2/c13-8-1-2-10-9(4-8)16-12(20-10)18-6-7(3-11(18)19)5-15-17-14/h1-2,4,7H,3,5-6H2
InChIKeyFFNFTFLWAIGWAZ-UHFFFAOYSA-N
XLogP3.25
TPSA95.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.15
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

Analyze 4-(azidomethyl)-1-(5-bromo-1,3-benzoxazol-2-yl)pyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-(5-bromo-1,3-benzoxazol-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168683315
1-(5-bromo-1,3-benzoxazol-2-yl)-4-ethenylpyrrolidin-2-one
CID 168686637
1-(5-chloro-1,3-benzoxazol-2-yl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168664257
4-(azidomethyl)-1-(4-bromo-2-hydroxyphenyl)pyrrolidin-2-one
CID 168657898
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
4-(azidomethyl)-1-(4-methylphenyl)pyrrolidin-2-one
CID 168656715
methyl 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4-bromobenzoate
CID 168656305
4-(azidomethyl)-1-(2,6-dimethyl-4-pyridinyl)pyrrolidin-2-one
CID 168656894
4-(azidomethyl)-1-[4-(trifluoromethyl)-1,3-oxazol-2-yl]pyrrolidin-2-one
CID 168658526
4-(azidomethyl)-1-(4-bromo-3,5-difluorophenyl)pyrrolidin-2-one
CID 168657886
4-(azidomethyl)-1-(3,4-dichlorophenyl)pyrrolidin-2-one
CID 168657747

Frequently Asked Questions

What is the IUPAC name of 4-(azidomethyl)-1-(5-bromo-1,3-benzoxazol-2-yl)pyrrolidin-2-one?
The IUPAC name of 4-(azidomethyl)-1-(5-bromo-1,3-benzoxazol-2-yl)pyrrolidin-2-one (CID 168658564) is 4-(azidomethyl)-1-(5-bromo-1,3-benzoxazol-2-yl)pyrrolidin-2-one.
What is the SMILES notation for 4-(azidomethyl)-1-(5-bromo-1,3-benzoxazol-2-yl)pyrrolidin-2-one?
The canonical SMILES for 4-(azidomethyl)-1-(5-bromo-1,3-benzoxazol-2-yl)pyrrolidin-2-one is [N-]=[N+]=NCC1CC(=O)N(c2nc3cc(Br)ccc3o2)C1.
What is the InChIKey of 4-(azidomethyl)-1-(5-bromo-1,3-benzoxazol-2-yl)pyrrolidin-2-one?
The InChIKey is FFNFTFLWAIGWAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN5O2/c13-8-1-2-10-9(4-8)16-12(20-10)18-6-7(3-11(18)19)5-15-17-14/h1-2,4,7H,3,5-6H2.
What are the key properties of 4-(azidomethyl)-1-(5-bromo-1,3-benzoxazol-2-yl)pyrrolidin-2-one?
4-(azidomethyl)-1-(5-bromo-1,3-benzoxazol-2-yl)pyrrolidin-2-one has a molecular weight of 336.15 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azidomethyl)-1-(5-bromo-1,3-benzoxazol-2-yl)pyrrolidin-2-one is sourced from PubChem (CID 168658564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).