1-(5,7-dinitro-2,3-dihydroindol-1-yl)ethanone

C10H9N3O5 — CID 540456

IUPAC1-(5,7-dinitro-2,3-dihydroindol-1-yl)ethanone
SMILESCC(=O)N1CCc2cc([N+](=O)[O-])cc([N+](=O)[O-])c21
InChIInChI=1S/C10H9N3O5/c1-6(14)11-3-2-7-4-8(12(15)16)5-9(10(7)11)13(17)18/h4-5H,2-3H2,1H3
InChIKeyKQQKPOGPCKAIFD-UHFFFAOYSA-N
MW251.20 g/mol
LogP1.41
Rot. Bonds2

About 1-(5,7-dinitro-2,3-dihydroindol-1-yl)ethanone

1-(5,7-dinitro-2,3-dihydroindol-1-yl)ethanone (PubChem CID 540456) has the molecular formula C10H9N3O5 and a molecular weight of 251.20 g/mol. Its IUPAC name is 1-(5,7-dinitro-2,3-dihydroindol-1-yl)ethanone.

Molecular Properties

Compound Name1-(5,7-dinitro-2,3-dihydroindol-1-yl)ethanone
PubChem CID540456
Molecular FormulaC10H9N3O5
Molecular Weight251.20 g/mol
Exact Mass251.05
IUPAC Name1-(5,7-dinitro-2,3-dihydroindol-1-yl)ethanone
SMILESCC(=O)N1CCc2cc([N+](=O)[O-])cc([N+](=O)[O-])c21
InChIInChI=1S/C10H9N3O5/c1-6(14)11-3-2-7-4-8(12(15)16)5-9(10(7)11)13(17)18/h4-5H,2-3H2,1H3
InChIKeyKQQKPOGPCKAIFD-UHFFFAOYSA-N
XLogP1.41
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.20
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5,7-dinitro-2,3-dihydroindol-1-yl)ethanone?
The IUPAC name of 1-(5,7-dinitro-2,3-dihydroindol-1-yl)ethanone (CID 540456) is 1-(5,7-dinitro-2,3-dihydroindol-1-yl)ethanone.
What is the SMILES notation for 1-(5,7-dinitro-2,3-dihydroindol-1-yl)ethanone?
The canonical SMILES for 1-(5,7-dinitro-2,3-dihydroindol-1-yl)ethanone is CC(=O)N1CCc2cc([N+](=O)[O-])cc([N+](=O)[O-])c21.
What is the InChIKey of 1-(5,7-dinitro-2,3-dihydroindol-1-yl)ethanone?
The InChIKey is KQQKPOGPCKAIFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O5/c1-6(14)11-3-2-7-4-8(12(15)16)5-9(10(7)11)13(17)18/h4-5H,2-3H2,1H3.
What are the key properties of 1-(5,7-dinitro-2,3-dihydroindol-1-yl)ethanone?
1-(5,7-dinitro-2,3-dihydroindol-1-yl)ethanone has a molecular weight of 251.20 g/mol, XLogP of 1.41, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,7-dinitro-2,3-dihydroindol-1-yl)ethanone is sourced from PubChem (CID 540456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).