4-nitroindol-2-one

C8H4N2O3 — CID 68680161

IUPAC4-nitroindol-2-one
SMILESO=C1C=c2c([N+](=O)[O-])cccc2=N1
InChIInChI=1S/C8H4N2O3/c11-8-4-5-6(9-8)2-1-3-7(5)10(12)13/h1-4H
InChIKeyAUNPOGNISLUJMA-UHFFFAOYSA-N
MW176.13 g/mol
LogP-0.46
Rot. Bonds1

About 4-nitroindol-2-one

4-nitroindol-2-one (PubChem CID 68680161) has the molecular formula C8H4N2O3 and a molecular weight of 176.13 g/mol. Its IUPAC name is 4-nitroindol-2-one.

Molecular Properties

Compound Name4-nitroindol-2-one
PubChem CID68680161
Molecular FormulaC8H4N2O3
Molecular Weight176.13 g/mol
Exact Mass176.02
IUPAC Name4-nitroindol-2-one
SMILESO=C1C=c2c([N+](=O)[O-])cccc2=N1
InChIInChI=1S/C8H4N2O3/c11-8-4-5-6(9-8)2-1-3-7(5)10(12)13/h1-4H
InChIKeyAUNPOGNISLUJMA-UHFFFAOYSA-N
XLogP-0.46
TPSA72.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.13
LogP ≤ 5-0.46
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-nitroindol-2-one?
The IUPAC name of 4-nitroindol-2-one (CID 68680161) is 4-nitroindol-2-one.
What is the SMILES notation for 4-nitroindol-2-one?
The canonical SMILES for 4-nitroindol-2-one is O=C1C=c2c([N+](=O)[O-])cccc2=N1.
What is the InChIKey of 4-nitroindol-2-one?
The InChIKey is AUNPOGNISLUJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4N2O3/c11-8-4-5-6(9-8)2-1-3-7(5)10(12)13/h1-4H.
What are the key properties of 4-nitroindol-2-one?
4-nitroindol-2-one has a molecular weight of 176.13 g/mol, XLogP of -0.46, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitroindol-2-one is sourced from PubChem (CID 68680161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).