5-amino-1-ethyl-3,3-dimethyl-6-nitroindol-2-one

C12H15N3O3 — CID 23092649

IUPAC5-amino-1-ethyl-3,3-dimethyl-6-nitroindol-2-one
SMILESCCN1C(=O)C(C)(C)c2cc(N)c([N+](=O)[O-])cc21
InChIInChI=1S/C12H15N3O3/c1-4-14-9-6-10(15(17)18)8(13)5-7(9)12(2,3)11(14)16/h5-6H,4,13H2,1-3H3
InChIKeyZTLFEJSBWUFVFY-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.82
Rot. Bonds2

About 5-amino-1-ethyl-3,3-dimethyl-6-nitroindol-2-one

5-amino-1-ethyl-3,3-dimethyl-6-nitroindol-2-one (PubChem CID 23092649) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is 5-amino-1-ethyl-3,3-dimethyl-6-nitroindol-2-one.

Molecular Properties

Compound Name5-amino-1-ethyl-3,3-dimethyl-6-nitroindol-2-one
PubChem CID23092649
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name5-amino-1-ethyl-3,3-dimethyl-6-nitroindol-2-one
SMILESCCN1C(=O)C(C)(C)c2cc(N)c([N+](=O)[O-])cc21
InChIInChI=1S/C12H15N3O3/c1-4-14-9-6-10(15(17)18)8(13)5-7(9)12(2,3)11(14)16/h5-6H,4,13H2,1-3H3
InChIKeyZTLFEJSBWUFVFY-UHFFFAOYSA-N
XLogP1.82
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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 5-amino-1-ethyl-3,3-dimethyl-6-nitroindol-2-one?
The IUPAC name of 5-amino-1-ethyl-3,3-dimethyl-6-nitroindol-2-one (CID 23092649) is 5-amino-1-ethyl-3,3-dimethyl-6-nitroindol-2-one.
What is the SMILES notation for 5-amino-1-ethyl-3,3-dimethyl-6-nitroindol-2-one?
The canonical SMILES for 5-amino-1-ethyl-3,3-dimethyl-6-nitroindol-2-one is CCN1C(=O)C(C)(C)c2cc(N)c([N+](=O)[O-])cc21.
What is the InChIKey of 5-amino-1-ethyl-3,3-dimethyl-6-nitroindol-2-one?
The InChIKey is ZTLFEJSBWUFVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c1-4-14-9-6-10(15(17)18)8(13)5-7(9)12(2,3)11(14)16/h5-6H,4,13H2,1-3H3.
What are the key properties of 5-amino-1-ethyl-3,3-dimethyl-6-nitroindol-2-one?
5-amino-1-ethyl-3,3-dimethyl-6-nitroindol-2-one has a molecular weight of 249.27 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-ethyl-3,3-dimethyl-6-nitroindol-2-one is sourced from PubChem (CID 23092649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).