1-(2-amino-4-nitrophenyl)-4-(azidomethyl)pyrrolidin-2-one

C11H12N6O3 — CID 168657979

IUPAC1-(2-amino-4-nitrophenyl)-4-(azidomethyl)pyrrolidin-2-one
SMILES[N-]=[N+]=NCC1CC(=O)N(c2ccc([N+](=O)[O-])cc2N)C1
InChIInChI=1S/C11H12N6O3/c12-9-4-8(17(19)20)1-2-10(9)16-6-7(3-11(16)18)5-14-15-13/h1-2,4,7H,3,5-6,12H2
InChIKeyUUSLXRIZICSIRX-UHFFFAOYSA-N
MW276.26 g/mol
LogP1.84
Rot. Bonds4

About 1-(2-amino-4-nitrophenyl)-4-(azidomethyl)pyrrolidin-2-one

1-(2-amino-4-nitrophenyl)-4-(azidomethyl)pyrrolidin-2-one (PubChem CID 168657979) has the molecular formula C11H12N6O3 and a molecular weight of 276.26 g/mol. Its IUPAC name is 1-(2-amino-4-nitrophenyl)-4-(azidomethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(2-amino-4-nitrophenyl)-4-(azidomethyl)pyrrolidin-2-one
PubChem CID168657979
Molecular FormulaC11H12N6O3
Molecular Weight276.26 g/mol
Exact Mass276.10
IUPAC Name1-(2-amino-4-nitrophenyl)-4-(azidomethyl)pyrrolidin-2-one
SMILES[N-]=[N+]=NCC1CC(=O)N(c2ccc([N+](=O)[O-])cc2N)C1
InChIInChI=1S/C11H12N6O3/c12-9-4-8(17(19)20)1-2-10(9)16-6-7(3-11(16)18)5-14-15-13/h1-2,4,7H,3,5-6,12H2
InChIKeyUUSLXRIZICSIRX-UHFFFAOYSA-N
XLogP1.84
TPSA138.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.26
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

4-(azidomethyl)-1-(2-chloro-4-nitrophenyl)pyrrolidin-2-one
CID 168657975
1-(2-amino-5-chloro-4-nitrophenyl)-4-(azidomethyl)pyrrolidin-2-one
CID 168657576
4-(azidomethyl)-1-(2,5-dimethyl-4-nitrophenyl)pyrrolidin-2-one
CID 168656910
4-(azidomethyl)-1-(2,4-dimethyl-5-nitrophenyl)pyrrolidin-2-one
CID 168656611
1-(2-fluoro-4-nitrophenyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168663711
2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-chlorobenzonitrile
CID 168657932
4-(azidomethyl)-1-(2-bromo-4-methyl-5-nitrophenyl)pyrrolidin-2-one
CID 168656632
4-(aminomethyl)-1-(2-hydroxy-4-nitrophenyl)pyrrolidin-2-one
CID 168660857
4-(bromomethyl)-1-(2-fluoro-4-nitrophenyl)pyrrolidin-2-one
CID 168505729
4-(azidomethyl)-1-(4-bromo-2-hydroxyphenyl)pyrrolidin-2-one
CID 168657898
4-(azidomethyl)-1-(2-bromo-4-iodophenyl)pyrrolidin-2-one
CID 168657954
4-(azidomethyl)-1-(4-fluoro-2-iodophenyl)pyrrolidin-2-one
CID 168657948

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-4-nitrophenyl)-4-(azidomethyl)pyrrolidin-2-one?
The IUPAC name of 1-(2-amino-4-nitrophenyl)-4-(azidomethyl)pyrrolidin-2-one (CID 168657979) is 1-(2-amino-4-nitrophenyl)-4-(azidomethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(2-amino-4-nitrophenyl)-4-(azidomethyl)pyrrolidin-2-one?
The canonical SMILES for 1-(2-amino-4-nitrophenyl)-4-(azidomethyl)pyrrolidin-2-one is [N-]=[N+]=NCC1CC(=O)N(c2ccc([N+](=O)[O-])cc2N)C1.
What is the InChIKey of 1-(2-amino-4-nitrophenyl)-4-(azidomethyl)pyrrolidin-2-one?
The InChIKey is UUSLXRIZICSIRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N6O3/c12-9-4-8(17(19)20)1-2-10(9)16-6-7(3-11(16)18)5-14-15-13/h1-2,4,7H,3,5-6,12H2.
What are the key properties of 1-(2-amino-4-nitrophenyl)-4-(azidomethyl)pyrrolidin-2-one?
1-(2-amino-4-nitrophenyl)-4-(azidomethyl)pyrrolidin-2-one has a molecular weight of 276.26 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-4-nitrophenyl)-4-(azidomethyl)pyrrolidin-2-one is sourced from PubChem (CID 168657979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).