4-(azidomethyl)-1-[4-bromo-2-(methylamino)phenyl]pyrrolidin-2-one

C12H14BrN5O — CID 168656251

IUPAC4-(azidomethyl)-1-[4-bromo-2-(methylamino)phenyl]pyrrolidin-2-one
SMILESCNc1cc(Br)ccc1N1CC(CN=[N+]=[N-])CC1=O
InChIInChI=1S/C12H14BrN5O/c1-15-10-5-9(13)2-3-11(10)18-7-8(4-12(18)19)6-16-17-14/h2-3,5,8,15H,4,6-7H2,1H3
InChIKeyFGTHCBKEXQXOSH-UHFFFAOYSA-N
MW324.18 g/mol
LogP3.15
Rot. Bonds4

About 4-(azidomethyl)-1-[4-bromo-2-(methylamino)phenyl]pyrrolidin-2-one

4-(azidomethyl)-1-[4-bromo-2-(methylamino)phenyl]pyrrolidin-2-one (PubChem CID 168656251) has the molecular formula C12H14BrN5O and a molecular weight of 324.18 g/mol. Its IUPAC name is 4-(azidomethyl)-1-[4-bromo-2-(methylamino)phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-(azidomethyl)-1-[4-bromo-2-(methylamino)phenyl]pyrrolidin-2-one
PubChem CID168656251
Molecular FormulaC12H14BrN5O
Molecular Weight324.18 g/mol
Exact Mass323.04
IUPAC Name4-(azidomethyl)-1-[4-bromo-2-(methylamino)phenyl]pyrrolidin-2-one
SMILESCNc1cc(Br)ccc1N1CC(CN=[N+]=[N-])CC1=O
InChIInChI=1S/C12H14BrN5O/c1-15-10-5-9(13)2-3-11(10)18-7-8(4-12(18)19)6-16-17-14/h2-3,5,8,15H,4,6-7H2,1H3
InChIKeyFGTHCBKEXQXOSH-UHFFFAOYSA-N
XLogP3.15
TPSA81.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.18
LogP ≤ 53.15
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-[2-(methylamino)phenyl]pyrrolidin-2-one
CID 168656259
4-(azidomethyl)-1-(4-bromo-2-hydroxyphenyl)pyrrolidin-2-one
CID 168657898
methyl 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4-bromobenzoate
CID 168656305
ethyl 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-bromobenzoate
CID 168656094
4-(azidomethyl)-1-(2-bromo-4-iodophenyl)pyrrolidin-2-one
CID 168657954
ethyl 3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4-(methylamino)benzoate
CID 168656101
4-(azidomethyl)-1-(2-bromo-5-fluorophenyl)pyrrolidin-2-one
CID 168657674
4-(azidomethyl)-1-(2-methylphenyl)pyrrolidin-2-one
CID 168656777
4-(azidomethyl)-1-(2,4-dibromo-5-methoxyphenyl)pyrrolidin-2-one
CID 168656397
4-(azidomethyl)-1-(2-bromo-3-chlorophenyl)pyrrolidin-2-one
CID 168658393
4-(azidomethyl)-1-(4-fluoro-2-iodophenyl)pyrrolidin-2-one
CID 168657948
4-(azidomethyl)-1-(5-fluoro-2-methylphenyl)pyrrolidin-2-one
CID 168656752

Frequently Asked Questions

What is the IUPAC name of 4-(azidomethyl)-1-[4-bromo-2-(methylamino)phenyl]pyrrolidin-2-one?
The IUPAC name of 4-(azidomethyl)-1-[4-bromo-2-(methylamino)phenyl]pyrrolidin-2-one (CID 168656251) is 4-(azidomethyl)-1-[4-bromo-2-(methylamino)phenyl]pyrrolidin-2-one.
What is the SMILES notation for 4-(azidomethyl)-1-[4-bromo-2-(methylamino)phenyl]pyrrolidin-2-one?
The canonical SMILES for 4-(azidomethyl)-1-[4-bromo-2-(methylamino)phenyl]pyrrolidin-2-one is CNc1cc(Br)ccc1N1CC(CN=[N+]=[N-])CC1=O.
What is the InChIKey of 4-(azidomethyl)-1-[4-bromo-2-(methylamino)phenyl]pyrrolidin-2-one?
The InChIKey is FGTHCBKEXQXOSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN5O/c1-15-10-5-9(13)2-3-11(10)18-7-8(4-12(18)19)6-16-17-14/h2-3,5,8,15H,4,6-7H2,1H3.
What are the key properties of 4-(azidomethyl)-1-[4-bromo-2-(methylamino)phenyl]pyrrolidin-2-one?
4-(azidomethyl)-1-[4-bromo-2-(methylamino)phenyl]pyrrolidin-2-one has a molecular weight of 324.18 g/mol, XLogP of 3.15, 4 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-(methylamino)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 168656251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).