3-(4-azido-3-oxo-1H-isoindol-2-yl)pyrrolidine-2,5-dione

C12H9N5O3 — CID 167742060

IUPAC3-(4-azido-3-oxo-1H-isoindol-2-yl)pyrrolidine-2,5-dione
SMILES[N-]=[N+]=Nc1cccc2c1C(=O)N(C1CC(=O)NC1=O)C2
InChIInChI=1S/C12H9N5O3/c13-16-15-7-3-1-2-6-5-17(12(20)10(6)7)8-4-9(18)14-11(8)19/h1-3,8H,4-5H2,(H,14,18,19)
InChIKeyPPCLRGMNIFPMKN-UHFFFAOYSA-N
MW271.24 g/mol
LogP1.00
Rot. Bonds2

About 3-(4-azido-3-oxo-1H-isoindol-2-yl)pyrrolidine-2,5-dione

3-(4-azido-3-oxo-1H-isoindol-2-yl)pyrrolidine-2,5-dione (PubChem CID 167742060) has the molecular formula C12H9N5O3 and a molecular weight of 271.24 g/mol. Its IUPAC name is 3-(4-azido-3-oxo-1H-isoindol-2-yl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(4-azido-3-oxo-1H-isoindol-2-yl)pyrrolidine-2,5-dione
PubChem CID167742060
Molecular FormulaC12H9N5O3
Molecular Weight271.24 g/mol
Exact Mass271.07
IUPAC Name3-(4-azido-3-oxo-1H-isoindol-2-yl)pyrrolidine-2,5-dione
SMILES[N-]=[N+]=Nc1cccc2c1C(=O)N(C1CC(=O)NC1=O)C2
InChIInChI=1S/C12H9N5O3/c13-16-15-7-3-1-2-6-5-17(12(20)10(6)7)8-4-9(18)14-11(8)19/h1-3,8H,4-5H2,(H,14,18,19)
InChIKeyPPCLRGMNIFPMKN-UHFFFAOYSA-N
XLogP1.00
TPSA115.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2-(2,5-dioxopyrrolidin-3-yl)-3-oxo-1H-isoindole-4-carboxylic acid
CID 167737443
3-(3-oxo-4-phenyl-1H-isoindol-2-yl)piperidine-2,6-dione
CID 156502012
3-(6-azido-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 151332702
3-[4-(4-methylpiperidin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155177575
3-[4-bromo-5-(bromomethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 168871651
methylazanium;3-(3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 155746155
3-(3-oxo-4-piperidin-3-yl-1H-isoindol-2-yl)piperidine-2,6-dione
CID 155177569
3-[5-chloro-4-(dimethylamino)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167342407
3-[4-(4,8-diazabicyclo[5.1.0]octan-8-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167719888
3-[4-[[(3R)-3-aminopiperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167728566
3-(5-bromo-4-cyclopropyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 167342219
3-[4-[[2-(aminomethyl)-N-methylanilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167742172

Frequently Asked Questions

What is the IUPAC name of 3-(4-azido-3-oxo-1H-isoindol-2-yl)pyrrolidine-2,5-dione?
The IUPAC name of 3-(4-azido-3-oxo-1H-isoindol-2-yl)pyrrolidine-2,5-dione (CID 167742060) is 3-(4-azido-3-oxo-1H-isoindol-2-yl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-(4-azido-3-oxo-1H-isoindol-2-yl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-(4-azido-3-oxo-1H-isoindol-2-yl)pyrrolidine-2,5-dione is [N-]=[N+]=Nc1cccc2c1C(=O)N(C1CC(=O)NC1=O)C2.
What is the InChIKey of 3-(4-azido-3-oxo-1H-isoindol-2-yl)pyrrolidine-2,5-dione?
The InChIKey is PPCLRGMNIFPMKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N5O3/c13-16-15-7-3-1-2-6-5-17(12(20)10(6)7)8-4-9(18)14-11(8)19/h1-3,8H,4-5H2,(H,14,18,19).
What are the key properties of 3-(4-azido-3-oxo-1H-isoindol-2-yl)pyrrolidine-2,5-dione?
3-(4-azido-3-oxo-1H-isoindol-2-yl)pyrrolidine-2,5-dione has a molecular weight of 271.24 g/mol, XLogP of 1.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-azido-3-oxo-1H-isoindol-2-yl)pyrrolidine-2,5-dione is sourced from PubChem (CID 167742060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).