2-(2-hydroxy-6-oxopiperidin-3-yl)-4-nitro-3H-isoindol-1-one

C13H13N3O5 — CID 154548409

IUPAC2-(2-hydroxy-6-oxopiperidin-3-yl)-4-nitro-3H-isoindol-1-one
SMILESO=C1CCC(N2Cc3c(cccc3[N+](=O)[O-])C2=O)C(O)N1
InChIInChI=1S/C13H13N3O5/c17-11-5-4-10(12(18)14-11)15-6-8-7(13(15)19)2-1-3-9(8)16(20)21/h1-3,10,12,18H,4-6H2,(H,14,17)
InChIKeyWUPJAOUDKCSCJR-UHFFFAOYSA-N
MW291.26 g/mol
LogP0.15
Rot. Bonds2

About 2-(2-hydroxy-6-oxopiperidin-3-yl)-4-nitro-3H-isoindol-1-one

2-(2-hydroxy-6-oxopiperidin-3-yl)-4-nitro-3H-isoindol-1-one (PubChem CID 154548409) has the molecular formula C13H13N3O5 and a molecular weight of 291.26 g/mol. Its IUPAC name is 2-(2-hydroxy-6-oxopiperidin-3-yl)-4-nitro-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(2-hydroxy-6-oxopiperidin-3-yl)-4-nitro-3H-isoindol-1-one
PubChem CID154548409
Molecular FormulaC13H13N3O5
Molecular Weight291.26 g/mol
Exact Mass291.09
IUPAC Name2-(2-hydroxy-6-oxopiperidin-3-yl)-4-nitro-3H-isoindol-1-one
SMILESO=C1CCC(N2Cc3c(cccc3[N+](=O)[O-])C2=O)C(O)N1
InChIInChI=1S/C13H13N3O5/c17-11-5-4-10(12(18)14-11)15-6-8-7(13(15)19)2-1-3-9(8)16(20)21/h1-3,10,12,18H,4-6H2,(H,14,17)
InChIKeyWUPJAOUDKCSCJR-UHFFFAOYSA-N
XLogP0.15
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 50.15
H-Bond Donors ≤ 52
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'}

Analyze 2-(2-hydroxy-6-oxopiperidin-3-yl)-4-nitro-3H-isoindol-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-2-(2-hydroxy-6-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 134359464
2-[(3R)-2-hydroxy-6-oxopiperidin-3-yl]-3H-isoindol-1-one
CID 146547624
4-chloro-2-[(3S)-2-hydroxy-7-oxoazepan-3-yl]-3H-isoindol-1-one
CID 163626176
3-amino-1-[3-(7-nitro-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidin-1-yl]piperidine-2,6-dione;hydrochloride
CID 67061125
4-nitro-2-[(2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3H-isoindol-1-one
CID 140915258
2-hydroxy-4-nitro-2,3-dihydroinden-1-one
CID 154380962
[4-fluoro-3-[[[2-[(3R)-2-hydroxy-6-oxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]methyl]phenyl] N,N-dimethylcarbamate
CID 130389137
2-(2,6-dihydroxypiperidin-3-yl)-4-nitroisoindole-1,3-dione
CID 151015971
3-methyl-5-nitro-3,4-dihydro-2H-naphthalen-1-one
CID 22719036
10-nitro-1,3,4,10b-tetrahydropyrido[1,2-b]isoindole-2,6-dione
CID 67284922
3-hydroxy-4-nitro-2-[(3S)-2-oxoazepan-3-yl]-3H-isoindol-1-one
CID 145194144
3-(5-chloro-7-nitro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 170161171

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxy-6-oxopiperidin-3-yl)-4-nitro-3H-isoindol-1-one?
The IUPAC name of 2-(2-hydroxy-6-oxopiperidin-3-yl)-4-nitro-3H-isoindol-1-one (CID 154548409) is 2-(2-hydroxy-6-oxopiperidin-3-yl)-4-nitro-3H-isoindol-1-one.
What is the SMILES notation for 2-(2-hydroxy-6-oxopiperidin-3-yl)-4-nitro-3H-isoindol-1-one?
The canonical SMILES for 2-(2-hydroxy-6-oxopiperidin-3-yl)-4-nitro-3H-isoindol-1-one is O=C1CCC(N2Cc3c(cccc3[N+](=O)[O-])C2=O)C(O)N1.
What is the InChIKey of 2-(2-hydroxy-6-oxopiperidin-3-yl)-4-nitro-3H-isoindol-1-one?
The InChIKey is WUPJAOUDKCSCJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O5/c17-11-5-4-10(12(18)14-11)15-6-8-7(13(15)19)2-1-3-9(8)16(20)21/h1-3,10,12,18H,4-6H2,(H,14,17).
What are the key properties of 2-(2-hydroxy-6-oxopiperidin-3-yl)-4-nitro-3H-isoindol-1-one?
2-(2-hydroxy-6-oxopiperidin-3-yl)-4-nitro-3H-isoindol-1-one has a molecular weight of 291.26 g/mol, XLogP of 0.15, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxy-6-oxopiperidin-3-yl)-4-nitro-3H-isoindol-1-one is sourced from PubChem (CID 154548409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).