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

C11H10BrIN4O — CID 168657954

IUPAC4-(azidomethyl)-1-(2-bromo-4-iodophenyl)pyrrolidin-2-one
SMILES[N-]=[N+]=NCC1CC(=O)N(c2ccc(I)cc2Br)C1
InChIInChI=1S/C11H10BrIN4O/c12-9-4-8(13)1-2-10(9)17-6-7(3-11(17)18)5-15-16-14/h1-2,4,7H,3,5-6H2
InChIKeyAVCSWVIHYMDJKU-UHFFFAOYSA-N
MW421.04 g/mol
LogP3.72
Rot. Bonds3

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

4-(azidomethyl)-1-(2-bromo-4-iodophenyl)pyrrolidin-2-one (PubChem CID 168657954) has the molecular formula C11H10BrIN4O and a molecular weight of 421.04 g/mol. Its IUPAC name is 4-(azidomethyl)-1-(2-bromo-4-iodophenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(azidomethyl)-1-(2-bromo-4-iodophenyl)pyrrolidin-2-one
PubChem CID168657954
Molecular FormulaC11H10BrIN4O
Molecular Weight421.04 g/mol
Exact Mass419.91
IUPAC Name4-(azidomethyl)-1-(2-bromo-4-iodophenyl)pyrrolidin-2-one
SMILES[N-]=[N+]=NCC1CC(=O)N(c2ccc(I)cc2Br)C1
InChIInChI=1S/C11H10BrIN4O/c12-9-4-8(13)1-2-10(9)17-6-7(3-11(17)18)5-15-16-14/h1-2,4,7H,3,5-6H2
InChIKeyAVCSWVIHYMDJKU-UHFFFAOYSA-N
XLogP3.72
TPSA69.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.04
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

4-(azidomethyl)-1-(4-fluoro-2-iodophenyl)pyrrolidin-2-one
CID 168657948
4-(azidomethyl)-1-(2-bromo-5-fluorophenyl)pyrrolidin-2-one
CID 168657674
4-(azidomethyl)-1-(4-bromo-2-hydroxyphenyl)pyrrolidin-2-one
CID 168657898
[1-(2-bromo-4-iodophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682704
4-(azidomethyl)-1-(2,4-dibromo-5-methoxyphenyl)pyrrolidin-2-one
CID 168656397
4-(azidomethyl)-1-[4-bromo-2-(methylamino)phenyl]pyrrolidin-2-one
CID 168656251
1-(2-bromo-4-iodophenyl)-4-hydroxypyrrolidin-2-one
CID 168703521
4-(azidomethyl)-1-(2-bromo-3-chlorophenyl)pyrrolidin-2-one
CID 168658393
4-(azidomethyl)-1-(2-bromo-4-methyl-5-nitrophenyl)pyrrolidin-2-one
CID 168656632
4-(azidomethyl)-1-(2-cyclopropylphenyl)pyrrolidin-2-one
CID 168658146
2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-hydroxybenzoic acid
CID 168657961
4-(azidomethyl)-1-(2-chloro-4-nitrophenyl)pyrrolidin-2-one
CID 168657975

Frequently Asked Questions

What is the IUPAC name of 4-(azidomethyl)-1-(2-bromo-4-iodophenyl)pyrrolidin-2-one?
The IUPAC name of 4-(azidomethyl)-1-(2-bromo-4-iodophenyl)pyrrolidin-2-one (CID 168657954) is 4-(azidomethyl)-1-(2-bromo-4-iodophenyl)pyrrolidin-2-one.
What is the SMILES notation for 4-(azidomethyl)-1-(2-bromo-4-iodophenyl)pyrrolidin-2-one?
The canonical SMILES for 4-(azidomethyl)-1-(2-bromo-4-iodophenyl)pyrrolidin-2-one is [N-]=[N+]=NCC1CC(=O)N(c2ccc(I)cc2Br)C1.
What is the InChIKey of 4-(azidomethyl)-1-(2-bromo-4-iodophenyl)pyrrolidin-2-one?
The InChIKey is AVCSWVIHYMDJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrIN4O/c12-9-4-8(13)1-2-10(9)17-6-7(3-11(17)18)5-15-16-14/h1-2,4,7H,3,5-6H2.
What are the key properties of 4-(azidomethyl)-1-(2-bromo-4-iodophenyl)pyrrolidin-2-one?
4-(azidomethyl)-1-(2-bromo-4-iodophenyl)pyrrolidin-2-one has a molecular weight of 421.04 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azidomethyl)-1-(2-bromo-4-iodophenyl)pyrrolidin-2-one is sourced from PubChem (CID 168657954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).