5-nitro-1-(oxiran-2-ylmethyl)indole-2,3-dione

C11H8N2O5 — CID 43197084

IUPAC5-nitro-1-(oxiran-2-ylmethyl)indole-2,3-dione
SMILESO=C1C(=O)N(CC2CO2)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C11H8N2O5/c14-10-8-3-6(13(16)17)1-2-9(8)12(11(10)15)4-7-5-18-7/h1-3,7H,4-5H2
InChIKeyZIQUMKDVLLXPQC-UHFFFAOYSA-N
MW248.19 g/mol
LogP0.52
Rot. Bonds3

About 5-nitro-1-(oxiran-2-ylmethyl)indole-2,3-dione

5-nitro-1-(oxiran-2-ylmethyl)indole-2,3-dione (PubChem CID 43197084) has the molecular formula C11H8N2O5 and a molecular weight of 248.19 g/mol. Its IUPAC name is 5-nitro-1-(oxiran-2-ylmethyl)indole-2,3-dione.

Molecular Properties

Compound Name5-nitro-1-(oxiran-2-ylmethyl)indole-2,3-dione
PubChem CID43197084
Molecular FormulaC11H8N2O5
Molecular Weight248.19 g/mol
Exact Mass248.04
IUPAC Name5-nitro-1-(oxiran-2-ylmethyl)indole-2,3-dione
SMILESO=C1C(=O)N(CC2CO2)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C11H8N2O5/c14-10-8-3-6(13(16)17)1-2-9(8)12(11(10)15)4-7-5-18-7/h1-3,7H,4-5H2
InChIKeyZIQUMKDVLLXPQC-UHFFFAOYSA-N
XLogP0.52
TPSA93.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.19
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(morpholin-4-ylmethyl)-5-nitroindole-2,3-dione
CID 2828271
1-(2-morpholin-4-ylethyl)-5-nitroindole-2,3-dione
CID 141379908
1-[(2,6-dimethylmorpholin-4-yl)methyl]-5-nitroindole-2,3-dione
CID 21232194
5-nitro-1-(2-pyrrolidin-1-ylethyl)indole-2,3-dione
CID 28782766
1-(3-methylbut-3-enyl)-5-nitroindole-2,3-dione
CID 114472761
1-(2-ethylsulfanylethyl)-5-nitroindole-2,3-dione
CID 115967732
2-[1-[(5-nitro-2,3-dioxoindol-1-yl)methyl]cyclopropyl]acetonitrile
CID 65497144
5-nitro-1-[2-(propylamino)ethyl]indole-2,3-dione
CID 61387358
3,6-dinitro-9-[[(2R)-oxiran-2-yl]methyl]carbazole
CID 7038016
3-hydroxy-4-(5-nitro-2,3-dioxoindol-1-yl)butanoic acid
CID 82771259
N-(2-hydroxyethyl)-2-(5-nitro-2,3-dioxoindol-1-yl)acetamide
CID 43509702
1-[2-(4-methylphenyl)-2-oxoethyl]-5-nitroindole-2,3-dione
CID 102461701

Frequently Asked Questions

What is the IUPAC name of 5-nitro-1-(oxiran-2-ylmethyl)indole-2,3-dione?
The IUPAC name of 5-nitro-1-(oxiran-2-ylmethyl)indole-2,3-dione (CID 43197084) is 5-nitro-1-(oxiran-2-ylmethyl)indole-2,3-dione.
What is the SMILES notation for 5-nitro-1-(oxiran-2-ylmethyl)indole-2,3-dione?
The canonical SMILES for 5-nitro-1-(oxiran-2-ylmethyl)indole-2,3-dione is O=C1C(=O)N(CC2CO2)c2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 5-nitro-1-(oxiran-2-ylmethyl)indole-2,3-dione?
The InChIKey is ZIQUMKDVLLXPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O5/c14-10-8-3-6(13(16)17)1-2-9(8)12(11(10)15)4-7-5-18-7/h1-3,7H,4-5H2.
What are the key properties of 5-nitro-1-(oxiran-2-ylmethyl)indole-2,3-dione?
5-nitro-1-(oxiran-2-ylmethyl)indole-2,3-dione has a molecular weight of 248.19 g/mol, XLogP of 0.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-1-(oxiran-2-ylmethyl)indole-2,3-dione is sourced from PubChem (CID 43197084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).