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

C12H15N5O — CID 168656259

IUPAC4-(azidomethyl)-1-[2-(methylamino)phenyl]pyrrolidin-2-one
SMILESCNc1ccccc1N1CC(CN=[N+]=[N-])CC1=O
InChIInChI=1S/C12H15N5O/c1-14-10-4-2-3-5-11(10)17-8-9(6-12(17)18)7-15-16-13/h2-5,9,14H,6-8H2,1H3
InChIKeyRYRGSKDRWUDRAJ-UHFFFAOYSA-N
MW245.29 g/mol
LogP2.39
Rot. Bonds4

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

4-(azidomethyl)-1-[2-(methylamino)phenyl]pyrrolidin-2-one (PubChem CID 168656259) has the molecular formula C12H15N5O and a molecular weight of 245.29 g/mol. Its IUPAC name is 4-(azidomethyl)-1-[2-(methylamino)phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-(azidomethyl)-1-[2-(methylamino)phenyl]pyrrolidin-2-one
PubChem CID168656259
Molecular FormulaC12H15N5O
Molecular Weight245.29 g/mol
Exact Mass245.13
IUPAC Name4-(azidomethyl)-1-[2-(methylamino)phenyl]pyrrolidin-2-one
SMILESCNc1ccccc1N1CC(CN=[N+]=[N-])CC1=O
InChIInChI=1S/C12H15N5O/c1-14-10-4-2-3-5-11(10)17-8-9(6-12(17)18)7-15-16-13/h2-5,9,14H,6-8H2,1H3
InChIKeyRYRGSKDRWUDRAJ-UHFFFAOYSA-N
XLogP2.39
TPSA81.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.29
LogP ≤ 52.39
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-[4-bromo-2-(methylamino)phenyl]pyrrolidin-2-one
CID 168656251
4-(azidomethyl)-1-(2-methylphenyl)pyrrolidin-2-one
CID 168656777
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-(2-cyclopropylphenyl)pyrrolidin-2-one
CID 168658146
4-(azidomethyl)-1-[2-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 168658142
ethyl 3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4-(methylamino)benzoate
CID 168656101
4-(azidomethyl)-1-[2-(2-hydroxyethyl)phenyl]pyrrolidin-2-one
CID 168658155
4-(azidomethyl)-1-(2-bromo-3-chlorophenyl)pyrrolidin-2-one
CID 168658393
4-(azidomethyl)-1-[2-(phenoxymethyl)phenyl]pyrrolidin-2-one
CID 168658165
4-(azidomethyl)-1-[2-(2-fluoroethoxy)phenyl]pyrrolidin-2-one
CID 168658012
4-(azidomethyl)-1-(4-methylphenyl)pyrrolidin-2-one
CID 168656715

Frequently Asked Questions

What is the IUPAC name of 4-(azidomethyl)-1-[2-(methylamino)phenyl]pyrrolidin-2-one?
The IUPAC name of 4-(azidomethyl)-1-[2-(methylamino)phenyl]pyrrolidin-2-one (CID 168656259) is 4-(azidomethyl)-1-[2-(methylamino)phenyl]pyrrolidin-2-one.
What is the SMILES notation for 4-(azidomethyl)-1-[2-(methylamino)phenyl]pyrrolidin-2-one?
The canonical SMILES for 4-(azidomethyl)-1-[2-(methylamino)phenyl]pyrrolidin-2-one is CNc1ccccc1N1CC(CN=[N+]=[N-])CC1=O.
What is the InChIKey of 4-(azidomethyl)-1-[2-(methylamino)phenyl]pyrrolidin-2-one?
The InChIKey is RYRGSKDRWUDRAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O/c1-14-10-4-2-3-5-11(10)17-8-9(6-12(17)18)7-15-16-13/h2-5,9,14H,6-8H2,1H3.
What are the key properties of 4-(azidomethyl)-1-[2-(methylamino)phenyl]pyrrolidin-2-one?
4-(azidomethyl)-1-[2-(methylamino)phenyl]pyrrolidin-2-one has a molecular weight of 245.29 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azidomethyl)-1-[2-(methylamino)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 168656259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).