1-(5-nitro-1H-indol-3-yl)pyrrole-2,5-dione

C12H7N3O4 — CID 70365665

IUPAC1-(5-nitro-1H-indol-3-yl)pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1c1c[nH]c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C12H7N3O4/c16-11-3-4-12(17)14(11)10-6-13-9-2-1-7(15(18)19)5-8(9)10/h1-6,13H
InChIKeyCAEPWCVTOSBWPA-UHFFFAOYSA-N
MW257.20 g/mol
LogP1.51
Rot. Bonds2

About 1-(5-nitro-1H-indol-3-yl)pyrrole-2,5-dione

1-(5-nitro-1H-indol-3-yl)pyrrole-2,5-dione (PubChem CID 70365665) has the molecular formula C12H7N3O4 and a molecular weight of 257.20 g/mol. Its IUPAC name is 1-(5-nitro-1H-indol-3-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(5-nitro-1H-indol-3-yl)pyrrole-2,5-dione
PubChem CID70365665
Molecular FormulaC12H7N3O4
Molecular Weight257.20 g/mol
Exact Mass257.04
IUPAC Name1-(5-nitro-1H-indol-3-yl)pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1c1c[nH]c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C12H7N3O4/c16-11-3-4-12(17)14(11)10-6-13-9-2-1-7(15(18)19)5-8(9)10/h1-6,13H
InChIKeyCAEPWCVTOSBWPA-UHFFFAOYSA-N
XLogP1.51
TPSA96.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.20
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

Analyze 1-(5-nitro-1H-indol-3-yl)pyrrole-2,5-dione 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

1-(2-chloro-4-nitrophenyl)pyrrole-2,5-dione
CID 4120945
5-nitro-1H-indole-3-sulfinic acid
CID 165454900
(6-nitro-4-oxo-1H-quinolin-3-yl) hydrogen carbonate
CID 70515512
N,N-dimethyl-1-(5-nitro-1H-indol-3-yl)methanamine
CID 18882
methane;2-(5-nitro-1H-indol-3-yl)-2-oxoacetamide
CID 158561072
2,2-dimethyl-1-(5-nitro-1H-indol-3-yl)propan-1-one
CID 43340493
1-(5-nitro-1H-indol-3-yl)propan-2-ol
CID 11218277
3-cyclohexyl-5-nitro-1H-indole
CID 90152657
3-[cyclopenta-1,3-dien-1-yl-(5-nitro-1H-indol-3-yl)methyl]-5-nitro-1H-indole
CID 139241936
3-bromo-6-nitro-1H-indole
CID 14707934
3-methyl-7-nitro-1H-quinolin-4-one
CID 10560102
3-(2-azidoethyl)-5-nitro-1H-indole
CID 123550245

Frequently Asked Questions

What is the IUPAC name of 1-(5-nitro-1H-indol-3-yl)pyrrole-2,5-dione?
The IUPAC name of 1-(5-nitro-1H-indol-3-yl)pyrrole-2,5-dione (CID 70365665) is 1-(5-nitro-1H-indol-3-yl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(5-nitro-1H-indol-3-yl)pyrrole-2,5-dione?
The canonical SMILES for 1-(5-nitro-1H-indol-3-yl)pyrrole-2,5-dione is O=C1C=CC(=O)N1c1c[nH]c2ccc([N+](=O)[O-])cc12.
What is the InChIKey of 1-(5-nitro-1H-indol-3-yl)pyrrole-2,5-dione?
The InChIKey is CAEPWCVTOSBWPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7N3O4/c16-11-3-4-12(17)14(11)10-6-13-9-2-1-7(15(18)19)5-8(9)10/h1-6,13H.
What are the key properties of 1-(5-nitro-1H-indol-3-yl)pyrrole-2,5-dione?
1-(5-nitro-1H-indol-3-yl)pyrrole-2,5-dione has a molecular weight of 257.20 g/mol, XLogP of 1.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-nitro-1H-indol-3-yl)pyrrole-2,5-dione is sourced from PubChem (CID 70365665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).