3-hydroxy-3-(1-nitropropyl)-1H-indol-2-one

C11H12N2O4 — CID 2898239

IUPAC3-hydroxy-3-(1-nitropropyl)-1H-indol-2-one
SMILESCCC([N+](=O)[O-])C1(O)C(=O)Nc2ccccc21
InChIInChI=1S/C11H12N2O4/c1-2-9(13(16)17)11(15)7-5-3-4-6-8(7)12-10(11)14/h3-6,9,15H,2H2,1H3,(H,12,14)
InChIKeyKDYOZDLMMKEDOB-UHFFFAOYSA-N
MW236.23 g/mol
LogP0.88
Rot. Bonds3

About 3-hydroxy-3-(1-nitropropyl)-1H-indol-2-one

3-hydroxy-3-(1-nitropropyl)-1H-indol-2-one (PubChem CID 2898239) has the molecular formula C11H12N2O4 and a molecular weight of 236.23 g/mol. Its IUPAC name is 3-hydroxy-3-(1-nitropropyl)-1H-indol-2-one.

Molecular Properties

Compound Name3-hydroxy-3-(1-nitropropyl)-1H-indol-2-one
PubChem CID2898239
Molecular FormulaC11H12N2O4
Molecular Weight236.23 g/mol
Exact Mass236.08
IUPAC Name3-hydroxy-3-(1-nitropropyl)-1H-indol-2-one
SMILESCCC([N+](=O)[O-])C1(O)C(=O)Nc2ccccc21
InChIInChI=1S/C11H12N2O4/c1-2-9(13(16)17)11(15)7-5-3-4-6-8(7)12-10(11)14/h3-6,9,15H,2H2,1H3,(H,12,14)
InChIKeyKDYOZDLMMKEDOB-UHFFFAOYSA-N
XLogP0.88
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 ≤ 50.88
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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Related Compounds

3,3-dimethyl-1H-indol-2-one;ethanol
CID 158151574
3-butan-2-yl-3-methyl-1H-indol-2-one
CID 70850477
3-butyl-3-hydroxy-1H-indol-2-one
CID 15744776
3-(1-hydroxypentan-3-yl)-3-methyl-1H-indol-2-one
CID 102522956
(3R)-3-hydroxy-3-(2-hydroxyphenyl)-1H-indol-2-one
CID 7102076
3-ethyl-3-propan-2-yl-1H-indol-2-one
CID 45094674
(3R)-3-benzyl-3-hydroxy-1H-indol-2-one
CID 139192718
3-hydroxy-3-octyl-1H-indol-2-one
CID 83036797
(3S)-3-[(2S)-4-methyl-1-nitropentan-2-yl]-3-phenyl-1H-indol-2-one
CID 46845521
(3R)-3-nitro-3-phenyl-1H-indol-2-one
CID 164681238
2-(3-hydroxy-2-oxo-1H-indol-3-yl)acetonitrile
CID 11658413
(3R)-3-chloro-3-[(1S)-1-(3-methylphenyl)-2-nitroethyl]-1H-indol-2-one
CID 102459662

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-(1-nitropropyl)-1H-indol-2-one?
The IUPAC name of 3-hydroxy-3-(1-nitropropyl)-1H-indol-2-one (CID 2898239) is 3-hydroxy-3-(1-nitropropyl)-1H-indol-2-one.
What is the SMILES notation for 3-hydroxy-3-(1-nitropropyl)-1H-indol-2-one?
The canonical SMILES for 3-hydroxy-3-(1-nitropropyl)-1H-indol-2-one is CCC([N+](=O)[O-])C1(O)C(=O)Nc2ccccc21.
What is the InChIKey of 3-hydroxy-3-(1-nitropropyl)-1H-indol-2-one?
The InChIKey is KDYOZDLMMKEDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4/c1-2-9(13(16)17)11(15)7-5-3-4-6-8(7)12-10(11)14/h3-6,9,15H,2H2,1H3,(H,12,14).
What are the key properties of 3-hydroxy-3-(1-nitropropyl)-1H-indol-2-one?
3-hydroxy-3-(1-nitropropyl)-1H-indol-2-one has a molecular weight of 236.23 g/mol, XLogP of 0.88, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-(1-nitropropyl)-1H-indol-2-one is sourced from PubChem (CID 2898239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).