4-(azidomethyl)-1-(2-fluoro-6-methylphenyl)pyrrolidin-2-one

C12H13FN4O — CID 168656942

IUPAC4-(azidomethyl)-1-(2-fluoro-6-methylphenyl)pyrrolidin-2-one
SMILESCc1cccc(F)c1N1CC(CN=[N+]=[N-])CC1=O
InChIInChI=1S/C12H13FN4O/c1-8-3-2-4-10(13)12(8)17-7-9(5-11(17)18)6-15-16-14/h2-4,9H,5-7H2,1H3
InChIKeyLHDPLGOJGIFAEJ-UHFFFAOYSA-N
MW248.26 g/mol
LogP2.80
Rot. Bonds3

About 4-(azidomethyl)-1-(2-fluoro-6-methylphenyl)pyrrolidin-2-one

4-(azidomethyl)-1-(2-fluoro-6-methylphenyl)pyrrolidin-2-one (PubChem CID 168656942) has the molecular formula C12H13FN4O and a molecular weight of 248.26 g/mol. Its IUPAC name is 4-(azidomethyl)-1-(2-fluoro-6-methylphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(azidomethyl)-1-(2-fluoro-6-methylphenyl)pyrrolidin-2-one
PubChem CID168656942
Molecular FormulaC12H13FN4O
Molecular Weight248.26 g/mol
Exact Mass248.11
IUPAC Name4-(azidomethyl)-1-(2-fluoro-6-methylphenyl)pyrrolidin-2-one
SMILESCc1cccc(F)c1N1CC(CN=[N+]=[N-])CC1=O
InChIInChI=1S/C12H13FN4O/c1-8-3-2-4-10(13)12(8)17-7-9(5-11(17)18)6-15-16-14/h2-4,9H,5-7H2,1H3
InChIKeyLHDPLGOJGIFAEJ-UHFFFAOYSA-N
XLogP2.80
TPSA69.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 52.80
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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

4-(azidomethyl)-1-[2-fluoro-6-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 168657480
1-(2-fluoro-6-methylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670683
4-(azidomethyl)-1-(2-methylphenyl)pyrrolidin-2-one
CID 168656777
1-(6-amino-2,3-difluorophenyl)-4-(azidomethyl)pyrrolidin-2-one
CID 168657581
4-(azidomethyl)-1-(5-fluoro-2-methylphenyl)pyrrolidin-2-one
CID 168656752
2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-6-fluorobenzoic acid
CID 168658410
4-(azidomethyl)-1-(4-methylphenyl)pyrrolidin-2-one
CID 168656715
4-(azidomethyl)-1-(2-bromo-4,6-difluorophenyl)pyrrolidin-2-one
CID 168657559
4-(azidomethyl)-1-[4-methyl-3-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 168656677
4-(azidomethyl)-1-[2-fluoro-3-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 168658023
4-(azidomethyl)-1-[4-(2-methylphenyl)-1,3-thiazol-2-yl]pyrrolidin-2-one
CID 168656775
4-(azidomethyl)-1-(4-bromo-3,5-difluorophenyl)pyrrolidin-2-one
CID 168657886

Frequently Asked Questions

What is the IUPAC name of 4-(azidomethyl)-1-(2-fluoro-6-methylphenyl)pyrrolidin-2-one?
The IUPAC name of 4-(azidomethyl)-1-(2-fluoro-6-methylphenyl)pyrrolidin-2-one (CID 168656942) is 4-(azidomethyl)-1-(2-fluoro-6-methylphenyl)pyrrolidin-2-one.
What is the SMILES notation for 4-(azidomethyl)-1-(2-fluoro-6-methylphenyl)pyrrolidin-2-one?
The canonical SMILES for 4-(azidomethyl)-1-(2-fluoro-6-methylphenyl)pyrrolidin-2-one is Cc1cccc(F)c1N1CC(CN=[N+]=[N-])CC1=O.
What is the InChIKey of 4-(azidomethyl)-1-(2-fluoro-6-methylphenyl)pyrrolidin-2-one?
The InChIKey is LHDPLGOJGIFAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4O/c1-8-3-2-4-10(13)12(8)17-7-9(5-11(17)18)6-15-16-14/h2-4,9H,5-7H2,1H3.
What are the key properties of 4-(azidomethyl)-1-(2-fluoro-6-methylphenyl)pyrrolidin-2-one?
4-(azidomethyl)-1-(2-fluoro-6-methylphenyl)pyrrolidin-2-one has a molecular weight of 248.26 g/mol, XLogP of 2.80, 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-fluoro-6-methylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 168656942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).