4-(azidomethyl)-1-(2,4-dibromo-5-methoxyphenyl)pyrrolidin-2-one

C12H12Br2N4O2 — CID 168656397

IUPAC4-(azidomethyl)-1-(2,4-dibromo-5-methoxyphenyl)pyrrolidin-2-one
SMILESCOc1cc(N2CC(CN=[N+]=[N-])CC2=O)c(Br)cc1Br
InChIInChI=1S/C12H12Br2N4O2/c1-20-11-4-10(8(13)3-9(11)14)18-6-7(2-12(18)19)5-16-17-15/h3-4,7H,2,5-6H2,1H3
InChIKeyOJDVPPXOEOQXSO-UHFFFAOYSA-N
MW404.06 g/mol
LogP3.88
Rot. Bonds4

About 4-(azidomethyl)-1-(2,4-dibromo-5-methoxyphenyl)pyrrolidin-2-one

4-(azidomethyl)-1-(2,4-dibromo-5-methoxyphenyl)pyrrolidin-2-one (PubChem CID 168656397) has the molecular formula C12H12Br2N4O2 and a molecular weight of 404.06 g/mol. Its IUPAC name is 4-(azidomethyl)-1-(2,4-dibromo-5-methoxyphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(azidomethyl)-1-(2,4-dibromo-5-methoxyphenyl)pyrrolidin-2-one
PubChem CID168656397
Molecular FormulaC12H12Br2N4O2
Molecular Weight404.06 g/mol
Exact Mass401.93
IUPAC Name4-(azidomethyl)-1-(2,4-dibromo-5-methoxyphenyl)pyrrolidin-2-one
SMILESCOc1cc(N2CC(CN=[N+]=[N-])CC2=O)c(Br)cc1Br
InChIInChI=1S/C12H12Br2N4O2/c1-20-11-4-10(8(13)3-9(11)14)18-6-7(2-12(18)19)5-16-17-15/h3-4,7H,2,5-6H2,1H3
InChIKeyOJDVPPXOEOQXSO-UHFFFAOYSA-N
XLogP3.88
TPSA78.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.06
LogP ≤ 53.88
H-Bond Donors ≤ 50
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-(2-methoxyphenyl)pyrrolidin-2-one
CID 168656468
4-(azidomethyl)-1-(2-bromo-4-iodophenyl)pyrrolidin-2-one
CID 168657954
4-(azidomethyl)-1-(2-bromo-5-fluorophenyl)pyrrolidin-2-one
CID 168657674
4-(azidomethyl)-1-(2-bromo-4-methyl-5-nitrophenyl)pyrrolidin-2-one
CID 168656632
methyl 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4-bromobenzoate
CID 168656305
methyl 5-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-2-bromopyridine-4-carboxylate
CID 168656337
4-(azidomethyl)-1-[4-bromo-2-(methylamino)phenyl]pyrrolidin-2-one
CID 168656251
4-(azidomethyl)-1-[2-(3-methoxyphenyl)phenyl]pyrrolidin-2-one
CID 168656497
4-(azidomethyl)-1-(4-bromo-2-hydroxyphenyl)pyrrolidin-2-one
CID 168657898
2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4-methoxybenzonitrile
CID 168656424
1-(2,4-dibromo-5-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 168696507
ethyl 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-bromobenzoate
CID 168656094

Frequently Asked Questions

What is the IUPAC name of 4-(azidomethyl)-1-(2,4-dibromo-5-methoxyphenyl)pyrrolidin-2-one?
The IUPAC name of 4-(azidomethyl)-1-(2,4-dibromo-5-methoxyphenyl)pyrrolidin-2-one (CID 168656397) is 4-(azidomethyl)-1-(2,4-dibromo-5-methoxyphenyl)pyrrolidin-2-one.
What is the SMILES notation for 4-(azidomethyl)-1-(2,4-dibromo-5-methoxyphenyl)pyrrolidin-2-one?
The canonical SMILES for 4-(azidomethyl)-1-(2,4-dibromo-5-methoxyphenyl)pyrrolidin-2-one is COc1cc(N2CC(CN=[N+]=[N-])CC2=O)c(Br)cc1Br.
What is the InChIKey of 4-(azidomethyl)-1-(2,4-dibromo-5-methoxyphenyl)pyrrolidin-2-one?
The InChIKey is OJDVPPXOEOQXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Br2N4O2/c1-20-11-4-10(8(13)3-9(11)14)18-6-7(2-12(18)19)5-16-17-15/h3-4,7H,2,5-6H2,1H3.
What are the key properties of 4-(azidomethyl)-1-(2,4-dibromo-5-methoxyphenyl)pyrrolidin-2-one?
4-(azidomethyl)-1-(2,4-dibromo-5-methoxyphenyl)pyrrolidin-2-one has a molecular weight of 404.06 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azidomethyl)-1-(2,4-dibromo-5-methoxyphenyl)pyrrolidin-2-one is sourced from PubChem (CID 168656397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).