1-(4,6-dimethyl-5-nitro-2,3-dihydroindol-1-yl)ethanone

C12H14N2O3 — CID 10776045

IUPAC1-(4,6-dimethyl-5-nitro-2,3-dihydroindol-1-yl)ethanone
SMILESCC(=O)N1CCc2c1cc(C)c([N+](=O)[O-])c2C
InChIInChI=1S/C12H14N2O3/c1-7-6-11-10(4-5-13(11)9(3)15)8(2)12(7)14(16)17/h6H,4-5H2,1-3H3
InChIKeyZIUACFJAEUJLGL-UHFFFAOYSA-N
MW234.25 g/mol
LogP2.12
Rot. Bonds1

About 1-(4,6-dimethyl-5-nitro-2,3-dihydroindol-1-yl)ethanone

1-(4,6-dimethyl-5-nitro-2,3-dihydroindol-1-yl)ethanone (PubChem CID 10776045) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 1-(4,6-dimethyl-5-nitro-2,3-dihydroindol-1-yl)ethanone.

Molecular Properties

Compound Name1-(4,6-dimethyl-5-nitro-2,3-dihydroindol-1-yl)ethanone
PubChem CID10776045
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name1-(4,6-dimethyl-5-nitro-2,3-dihydroindol-1-yl)ethanone
SMILESCC(=O)N1CCc2c1cc(C)c([N+](=O)[O-])c2C
InChIInChI=1S/C12H14N2O3/c1-7-6-11-10(4-5-13(11)9(3)15)8(2)12(7)14(16)17/h6H,4-5H2,1-3H3
InChIKeyZIUACFJAEUJLGL-UHFFFAOYSA-N
XLogP2.12
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(4,6-dimethyl-5-nitro-2,3-dihydroindol-1-yl)ethanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4,6-dimethyl-5-nitro-2,3-dihydroindol-1-yl)ethanone?
The IUPAC name of 1-(4,6-dimethyl-5-nitro-2,3-dihydroindol-1-yl)ethanone (CID 10776045) is 1-(4,6-dimethyl-5-nitro-2,3-dihydroindol-1-yl)ethanone.
What is the SMILES notation for 1-(4,6-dimethyl-5-nitro-2,3-dihydroindol-1-yl)ethanone?
The canonical SMILES for 1-(4,6-dimethyl-5-nitro-2,3-dihydroindol-1-yl)ethanone is CC(=O)N1CCc2c1cc(C)c([N+](=O)[O-])c2C.
What is the InChIKey of 1-(4,6-dimethyl-5-nitro-2,3-dihydroindol-1-yl)ethanone?
The InChIKey is ZIUACFJAEUJLGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-7-6-11-10(4-5-13(11)9(3)15)8(2)12(7)14(16)17/h6H,4-5H2,1-3H3.
What are the key properties of 1-(4,6-dimethyl-5-nitro-2,3-dihydroindol-1-yl)ethanone?
1-(4,6-dimethyl-5-nitro-2,3-dihydroindol-1-yl)ethanone has a molecular weight of 234.25 g/mol, XLogP of 2.12, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-dimethyl-5-nitro-2,3-dihydroindol-1-yl)ethanone is sourced from PubChem (CID 10776045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).