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

C12H14N4O — CID 168656777

IUPAC4-(azidomethyl)-1-(2-methylphenyl)pyrrolidin-2-one
SMILESCc1ccccc1N1CC(CN=[N+]=[N-])CC1=O
InChIInChI=1S/C12H14N4O/c1-9-4-2-3-5-11(9)16-8-10(6-12(16)17)7-14-15-13/h2-5,10H,6-8H2,1H3
InChIKeyKTTABBCGDVVDMJ-UHFFFAOYSA-N
MW230.27 g/mol
LogP2.66
Rot. Bonds3

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

4-(azidomethyl)-1-(2-methylphenyl)pyrrolidin-2-one (PubChem CID 168656777) has the molecular formula C12H14N4O and a molecular weight of 230.27 g/mol. Its IUPAC name is 4-(azidomethyl)-1-(2-methylphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(azidomethyl)-1-(2-methylphenyl)pyrrolidin-2-one
PubChem CID168656777
Molecular FormulaC12H14N4O
Molecular Weight230.27 g/mol
Exact Mass230.12
IUPAC Name4-(azidomethyl)-1-(2-methylphenyl)pyrrolidin-2-one
SMILESCc1ccccc1N1CC(CN=[N+]=[N-])CC1=O
InChIInChI=1S/C12H14N4O/c1-9-4-2-3-5-11(9)16-8-10(6-12(16)17)7-14-15-13/h2-5,10H,6-8H2,1H3
InChIKeyKTTABBCGDVVDMJ-UHFFFAOYSA-N
XLogP2.66
TPSA69.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 52.66
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-(methylamino)phenyl]pyrrolidin-2-one
CID 168656259
4-(azidomethyl)-1-(2-methoxyphenyl)pyrrolidin-2-one
CID 168656468
4-(azidomethyl)-1-(2-pyrrolidin-1-ylphenyl)pyrrolidin-2-one
CID 168658001
4-(azidomethyl)-1-(5-fluoro-2-methylphenyl)pyrrolidin-2-one
CID 168656752
4-(azidomethyl)-1-(2-cyclopropylphenyl)pyrrolidin-2-one
CID 168658146
4-(azidomethyl)-1-[2-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 168658142
4-(azidomethyl)-1-(2-fluoro-6-methylphenyl)pyrrolidin-2-one
CID 168656942
4-(azidomethyl)-1-[2-(2-hydroxyethyl)phenyl]pyrrolidin-2-one
CID 168658155
4-(azidomethyl)-1-(4-methylphenyl)pyrrolidin-2-one
CID 168656715
4-(azidomethyl)-1-(4-hydroxy-2,5-dimethylphenyl)pyrrolidin-2-one
CID 168656904
4-(azidomethyl)-1-(2-hydroxy-3,5-dimethylphenyl)pyrrolidin-2-one
CID 168656730
4-(azidomethyl)-1-(2-methylquinolin-4-yl)pyrrolidin-2-one
CID 168657014

Frequently Asked Questions

What is the IUPAC name of 4-(azidomethyl)-1-(2-methylphenyl)pyrrolidin-2-one?
The IUPAC name of 4-(azidomethyl)-1-(2-methylphenyl)pyrrolidin-2-one (CID 168656777) is 4-(azidomethyl)-1-(2-methylphenyl)pyrrolidin-2-one.
What is the SMILES notation for 4-(azidomethyl)-1-(2-methylphenyl)pyrrolidin-2-one?
The canonical SMILES for 4-(azidomethyl)-1-(2-methylphenyl)pyrrolidin-2-one is Cc1ccccc1N1CC(CN=[N+]=[N-])CC1=O.
What is the InChIKey of 4-(azidomethyl)-1-(2-methylphenyl)pyrrolidin-2-one?
The InChIKey is KTTABBCGDVVDMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O/c1-9-4-2-3-5-11(9)16-8-10(6-12(16)17)7-14-15-13/h2-5,10H,6-8H2,1H3.
What are the key properties of 4-(azidomethyl)-1-(2-methylphenyl)pyrrolidin-2-one?
4-(azidomethyl)-1-(2-methylphenyl)pyrrolidin-2-one has a molecular weight of 230.27 g/mol, XLogP of 2.66, 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-methylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 168656777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).