1-benzyl-5-nitroindole-2,3-dione

C15H10N2O4 — CID 10826725

IUPAC1-benzyl-5-nitroindole-2,3-dione
SMILESO=C1C(=O)N(Cc2ccccc2)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C15H10N2O4/c18-14-12-8-11(17(20)21)6-7-13(12)16(15(14)19)9-10-4-2-1-3-5-10/h1-8H,9H2
InChIKeyKRWGZAGTABTYNO-UHFFFAOYSA-N
MW282.25 g/mol
LogP2.32
Rot. Bonds3

About 1-benzyl-5-nitroindole-2,3-dione

1-benzyl-5-nitroindole-2,3-dione (PubChem CID 10826725) has the molecular formula C15H10N2O4 and a molecular weight of 282.25 g/mol. Its IUPAC name is 1-benzyl-5-nitroindole-2,3-dione.

Molecular Properties

Compound Name1-benzyl-5-nitroindole-2,3-dione
PubChem CID10826725
Molecular FormulaC15H10N2O4
Molecular Weight282.25 g/mol
Exact Mass282.06
IUPAC Name1-benzyl-5-nitroindole-2,3-dione
SMILESO=C1C(=O)N(Cc2ccccc2)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C15H10N2O4/c18-14-12-8-11(17(20)21)6-7-13(12)16(15(14)19)9-10-4-2-1-3-5-10/h1-8H,9H2
InChIKeyKRWGZAGTABTYNO-UHFFFAOYSA-N
XLogP2.32
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

Analyze 1-benzyl-5-nitroindole-2,3-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-Phenylisatin
CID 12884
5-Nitroisatin
CID 4669250
1-Benzylisatin
CID 264734
8-Nitroindolo[2,1-b]quinazoline-6,12-dione
CID 478573
1-Methyl-5-nitroindoline-2,3-dione
CID 515950
1-Phenethylindoline-2,3-dione
CID 1894707
1-((E)-3-phenylprop-2-enyl)indole-2,3-dione
CID 2057118
1-Allylisatin
CID 1713563
1-(propan-2-yl)-2,3-dihydro-1H-indole-2,3-dione
CID 2055049
3-(2,3-dihydro-1H-indol-1-yl)-4-(2-nitrophenyl)-2,5-dihydro-1H-pyrrole-2,5-dione
CID 6539518
5-fluoro-1-(2-phenylethyl)-1H-indole-2,3-dione
CID 7678107
1-(4-Nitrobenzoyl)indoline
CID 722560

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-nitroindole-2,3-dione?
The IUPAC name of 1-benzyl-5-nitroindole-2,3-dione (CID 10826725) is 1-benzyl-5-nitroindole-2,3-dione.
What is the SMILES notation for 1-benzyl-5-nitroindole-2,3-dione?
The canonical SMILES for 1-benzyl-5-nitroindole-2,3-dione is O=C1C(=O)N(Cc2ccccc2)c2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 1-benzyl-5-nitroindole-2,3-dione?
The InChIKey is KRWGZAGTABTYNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O4/c18-14-12-8-11(17(20)21)6-7-13(12)16(15(14)19)9-10-4-2-1-3-5-10/h1-8H,9H2.
What are the key properties of 1-benzyl-5-nitroindole-2,3-dione?
1-benzyl-5-nitroindole-2,3-dione has a molecular weight of 282.25 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-nitroindole-2,3-dione is sourced from PubChem (CID 10826725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).