1-acetyl-5-nitro-3H-indol-2-one

C10H8N2O4 — CID 2839329

IUPAC1-acetyl-5-nitro-3H-indol-2-one
SMILESCC(=O)N1C(=O)Cc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C10H8N2O4/c1-6(13)11-9-3-2-8(12(15)16)4-7(9)5-10(11)14/h2-4H,5H2,1H3
InChIKeyNBFVFIMXPGSTOC-UHFFFAOYSA-N
MW220.18 g/mol
LogP1.03
Rot. Bonds1

About 1-acetyl-5-nitro-3H-indol-2-one

1-acetyl-5-nitro-3H-indol-2-one (PubChem CID 2839329) has the molecular formula C10H8N2O4 and a molecular weight of 220.18 g/mol. Its IUPAC name is 1-acetyl-5-nitro-3H-indol-2-one.

Molecular Properties

Compound Name1-acetyl-5-nitro-3H-indol-2-one
PubChem CID2839329
Molecular FormulaC10H8N2O4
Molecular Weight220.18 g/mol
Exact Mass220.05
IUPAC Name1-acetyl-5-nitro-3H-indol-2-one
SMILESCC(=O)N1C(=O)Cc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C10H8N2O4/c1-6(13)11-9-3-2-8(12(15)16)4-7(9)5-10(11)14/h2-4H,5H2,1H3
InChIKeyNBFVFIMXPGSTOC-UHFFFAOYSA-N
XLogP1.03
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.18
LogP ≤ 51.03
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-5-nitro-3H-indol-2-one?
The IUPAC name of 1-acetyl-5-nitro-3H-indol-2-one (CID 2839329) is 1-acetyl-5-nitro-3H-indol-2-one.
What is the SMILES notation for 1-acetyl-5-nitro-3H-indol-2-one?
The canonical SMILES for 1-acetyl-5-nitro-3H-indol-2-one is CC(=O)N1C(=O)Cc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 1-acetyl-5-nitro-3H-indol-2-one?
The InChIKey is NBFVFIMXPGSTOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O4/c1-6(13)11-9-3-2-8(12(15)16)4-7(9)5-10(11)14/h2-4H,5H2,1H3.
What are the key properties of 1-acetyl-5-nitro-3H-indol-2-one?
1-acetyl-5-nitro-3H-indol-2-one has a molecular weight of 220.18 g/mol, XLogP of 1.03, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-5-nitro-3H-indol-2-one is sourced from PubChem (CID 2839329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).