2-(2,3-dihydroxypropyl)-4-nitroisoindole-1,3-dione

C11H10N2O6 — CID 78912076

IUPAC2-(2,3-dihydroxypropyl)-4-nitroisoindole-1,3-dione
SMILESO=C1c2cccc([N+](=O)[O-])c2C(=O)N1CC(O)CO
InChIInChI=1S/C11H10N2O6/c14-5-6(15)4-12-10(16)7-2-1-3-8(13(18)19)9(7)11(12)17/h1-3,6,14-15H,4-5H2
InChIKeyWSZBDWHWKQGSLV-UHFFFAOYSA-N
MW266.21 g/mol
LogP-0.46
Rot. Bonds4

About 2-(2,3-dihydroxypropyl)-4-nitroisoindole-1,3-dione

2-(2,3-dihydroxypropyl)-4-nitroisoindole-1,3-dione (PubChem CID 78912076) has the molecular formula C11H10N2O6 and a molecular weight of 266.21 g/mol. Its IUPAC name is 2-(2,3-dihydroxypropyl)-4-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,3-dihydroxypropyl)-4-nitroisoindole-1,3-dione
PubChem CID78912076
Molecular FormulaC11H10N2O6
Molecular Weight266.21 g/mol
Exact Mass266.05
IUPAC Name2-(2,3-dihydroxypropyl)-4-nitroisoindole-1,3-dione
SMILESO=C1c2cccc([N+](=O)[O-])c2C(=O)N1CC(O)CO
InChIInChI=1S/C11H10N2O6/c14-5-6(15)4-12-10(16)7-2-1-3-8(13(18)19)9(7)11(12)17/h1-3,6,14-15H,4-5H2
InChIKeyWSZBDWHWKQGSLV-UHFFFAOYSA-N
XLogP-0.46
TPSA120.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.21
LogP ≤ 5-0.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-(3-amino-2-hydroxypropyl)-4-nitroisoindole-1,3-dione
CID 18070718
2-[3-(4-ethylphenoxy)-2-hydroxypropyl]-4-nitroisoindole-1,3-dione
CID 51223141
4-nitro-2-[4-(4-nitro-1,3-dioxoisoindol-2-yl)butyl]isoindole-1,3-dione
CID 3100255
methyl 2-bromo-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 81091183
2-(2,3-dimethylbut-2-enyl)-4-nitroisoindole-1,3-dione
CID 122210343
4-(4-nitro-1,3-dioxoisoindol-2-yl)butanoic acid
CID 765472
2-(anilinomethyl)-4-nitroisoindole-1,3-dione
CID 554533
N-carbamoyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2704913
N-acetyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 130441943
N-[(2R)-5-methylhexan-2-yl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 8882023
(2-amino-2-oxoethyl) 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3364933
2-[2-hydroxy-3-(2-nitropyrrol-1-yl)propyl]isoindole-1,3-dione
CID 20824977

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydroxypropyl)-4-nitroisoindole-1,3-dione?
The IUPAC name of 2-(2,3-dihydroxypropyl)-4-nitroisoindole-1,3-dione (CID 78912076) is 2-(2,3-dihydroxypropyl)-4-nitroisoindole-1,3-dione.
What is the SMILES notation for 2-(2,3-dihydroxypropyl)-4-nitroisoindole-1,3-dione?
The canonical SMILES for 2-(2,3-dihydroxypropyl)-4-nitroisoindole-1,3-dione is O=C1c2cccc([N+](=O)[O-])c2C(=O)N1CC(O)CO.
What is the InChIKey of 2-(2,3-dihydroxypropyl)-4-nitroisoindole-1,3-dione?
The InChIKey is WSZBDWHWKQGSLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O6/c14-5-6(15)4-12-10(16)7-2-1-3-8(13(18)19)9(7)11(12)17/h1-3,6,14-15H,4-5H2.
What are the key properties of 2-(2,3-dihydroxypropyl)-4-nitroisoindole-1,3-dione?
2-(2,3-dihydroxypropyl)-4-nitroisoindole-1,3-dione has a molecular weight of 266.21 g/mol, XLogP of -0.46, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydroxypropyl)-4-nitroisoindole-1,3-dione is sourced from PubChem (CID 78912076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).