3-(1-hydroxy-2-nitropropan-2-yl)-1,3-dihydroindol-2-one

C11H12N2O4 — CID 20976491

IUPAC3-(1-hydroxy-2-nitropropan-2-yl)-1,3-dihydroindol-2-one
SMILESCC(CO)(C1C(=O)Nc2ccccc21)[N+](=O)[O-]
InChIInChI=1S/C11H12N2O4/c1-11(6-14,13(16)17)9-7-4-2-3-5-8(7)12-10(9)15/h2-5,9,14H,6H2,1H3,(H,12,15)
InChIKeyFLBDOBUNZQBRRQ-UHFFFAOYSA-N
MW236.23 g/mol
LogP0.75
Rot. Bonds3

About 3-(1-hydroxy-2-nitropropan-2-yl)-1,3-dihydroindol-2-one

3-(1-hydroxy-2-nitropropan-2-yl)-1,3-dihydroindol-2-one (PubChem CID 20976491) has the molecular formula C11H12N2O4 and a molecular weight of 236.23 g/mol. Its IUPAC name is 3-(1-hydroxy-2-nitropropan-2-yl)-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name3-(1-hydroxy-2-nitropropan-2-yl)-1,3-dihydroindol-2-one
PubChem CID20976491
Molecular FormulaC11H12N2O4
Molecular Weight236.23 g/mol
Exact Mass236.08
IUPAC Name3-(1-hydroxy-2-nitropropan-2-yl)-1,3-dihydroindol-2-one
SMILESCC(CO)(C1C(=O)Nc2ccccc21)[N+](=O)[O-]
InChIInChI=1S/C11H12N2O4/c1-11(6-14,13(16)17)9-7-4-2-3-5-8(7)12-10(9)15/h2-5,9,14H,6H2,1H3,(H,12,15)
InChIKeyFLBDOBUNZQBRRQ-UHFFFAOYSA-N
XLogP0.75
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 50.75
H-Bond Donors ≤ 52
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 3-(1-hydroxy-2-nitropropan-2-yl)-1,3-dihydroindol-2-one?
The IUPAC name of 3-(1-hydroxy-2-nitropropan-2-yl)-1,3-dihydroindol-2-one (CID 20976491) is 3-(1-hydroxy-2-nitropropan-2-yl)-1,3-dihydroindol-2-one.
What is the SMILES notation for 3-(1-hydroxy-2-nitropropan-2-yl)-1,3-dihydroindol-2-one?
The canonical SMILES for 3-(1-hydroxy-2-nitropropan-2-yl)-1,3-dihydroindol-2-one is CC(CO)(C1C(=O)Nc2ccccc21)[N+](=O)[O-].
What is the InChIKey of 3-(1-hydroxy-2-nitropropan-2-yl)-1,3-dihydroindol-2-one?
The InChIKey is FLBDOBUNZQBRRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4/c1-11(6-14,13(16)17)9-7-4-2-3-5-8(7)12-10(9)15/h2-5,9,14H,6H2,1H3,(H,12,15).
What are the key properties of 3-(1-hydroxy-2-nitropropan-2-yl)-1,3-dihydroindol-2-one?
3-(1-hydroxy-2-nitropropan-2-yl)-1,3-dihydroindol-2-one has a molecular weight of 236.23 g/mol, XLogP of 0.75, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxy-2-nitropropan-2-yl)-1,3-dihydroindol-2-one is sourced from PubChem (CID 20976491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).