3-(5-chloro-7-nitro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione

C13H10ClN3O5 — CID 170161171

IUPAC3-(5-chloro-7-nitro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(cc(Cl)cc3[N+](=O)[O-])C2=O)C(=O)N1
InChIInChI=1S/C13H10ClN3O5/c14-6-3-7-8(10(4-6)17(21)22)5-16(13(7)20)9-1-2-11(18)15-12(9)19/h3-4,9H,1-2,5H2,(H,15,18,19)
InChIKeyGVAUQYZBSJQKRF-UHFFFAOYSA-N
MW323.69 g/mol
LogP1.01
Rot. Bonds2

About 3-(5-chloro-7-nitro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione

3-(5-chloro-7-nitro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione (PubChem CID 170161171) has the molecular formula C13H10ClN3O5 and a molecular weight of 323.69 g/mol. Its IUPAC name is 3-(5-chloro-7-nitro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione.

Molecular Properties

Compound Name3-(5-chloro-7-nitro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
PubChem CID170161171
Molecular FormulaC13H10ClN3O5
Molecular Weight323.69 g/mol
Exact Mass323.03
IUPAC Name3-(5-chloro-7-nitro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(cc(Cl)cc3[N+](=O)[O-])C2=O)C(=O)N1
InChIInChI=1S/C13H10ClN3O5/c14-6-3-7-8(10(4-6)17(21)22)5-16(13(7)20)9-1-2-11(18)15-12(9)19/h3-4,9H,1-2,5H2,(H,15,18,19)
InChIKeyGVAUQYZBSJQKRF-UHFFFAOYSA-N
XLogP1.01
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.69
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-(6-hydroxy-7-nitro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 172602345
(6aS)-2-chloro-8-methylidene-4-nitro-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 10063842
3-(5-fluoro-7-hydroxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 167273533
(3S)-3-(7-bromo-5-fluoro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 178078015
3-(7-cyclopentyl-5-fluoro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 146547459
3-[6-(4-chlorobenzoyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177251278
3-(6-hydroxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 71517902
(3S)-3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 12044976
2-[(3R)-2,6-dioxopiperidin-3-yl]-4-nitroisoindole-1,3-dione
CID 20581734
3-(4-chloro-7-cyclopropyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 167342054
3-(4-amino-1-oxo-5,6,7,8-tetrahydro-3H-pyrrolo[3,4-g]isoquinolin-2-yl)piperidine-2,6-dione
CID 164920093
3-(4-fluoro-7-iodo-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 134348219

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-7-nitro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione?
The IUPAC name of 3-(5-chloro-7-nitro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione (CID 170161171) is 3-(5-chloro-7-nitro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione.
What is the SMILES notation for 3-(5-chloro-7-nitro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione?
The canonical SMILES for 3-(5-chloro-7-nitro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione is O=C1CCC(N2Cc3c(cc(Cl)cc3[N+](=O)[O-])C2=O)C(=O)N1.
What is the InChIKey of 3-(5-chloro-7-nitro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione?
The InChIKey is GVAUQYZBSJQKRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O5/c14-6-3-7-8(10(4-6)17(21)22)5-16(13(7)20)9-1-2-11(18)15-12(9)19/h3-4,9H,1-2,5H2,(H,15,18,19).
What are the key properties of 3-(5-chloro-7-nitro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione?
3-(5-chloro-7-nitro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione has a molecular weight of 323.69 g/mol, XLogP of 1.01, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-7-nitro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione is sourced from PubChem (CID 170161171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).