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

C12H14N2O3 — CID 69071675

IUPAC1-ethyl-3,3-dimethyl-6-nitroindol-2-one
SMILESCCN1C(=O)C(C)(C)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C12H14N2O3/c1-4-13-10-7-8(14(16)17)5-6-9(10)12(2,3)11(13)15/h5-7H,4H2,1-3H3
InChIKeyLUUINGVHEHDLDS-UHFFFAOYSA-N
MW234.25 g/mol
LogP2.24
Rot. Bonds2

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

1-ethyl-3,3-dimethyl-6-nitroindol-2-one (PubChem CID 69071675) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 1-ethyl-3,3-dimethyl-6-nitroindol-2-one.

Molecular Properties

Compound Name1-ethyl-3,3-dimethyl-6-nitroindol-2-one
PubChem CID69071675
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name1-ethyl-3,3-dimethyl-6-nitroindol-2-one
SMILESCCN1C(=O)C(C)(C)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C12H14N2O3/c1-4-13-10-7-8(14(16)17)5-6-9(10)12(2,3)11(13)15/h5-7H,4H2,1-3H3
InChIKeyLUUINGVHEHDLDS-UHFFFAOYSA-N
XLogP2.24
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 52.24
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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Related Compounds

5-amino-1-ethyl-3,3-dimethyl-6-nitroindol-2-one
CID 23092649
1'-ethyl-5'-nitrospiro[cyclohexane-1,3'-indole]-2'-one
CID 58812021
1-ethyl-3,3,7-trimethyl-5-nitroindol-2-one
CID 71300011
N-(1-ethyl-5,5-dimethyl-8-nitro-2-oxo-3,4-dihydro-1-benzazepin-3-yl)acetamide
CID 67263742
5,6-diamino-1-ethyl-3,3-dimethylindol-2-one;dihydrochloride
CID 70421420
1-(3,3-dimethyloctadecyl)-3,3-dimethyl-2-methylidene-6-nitroindole
CID 145425463
1-ethyl-5,5-dimethyl-8-nitro-3,4-dihydro-2H-1-benzazepine
CID 151001715
N-(1-ethyl-5,5-dimethyl-8-nitro-2-oxo-3,4-dihydro-1-benzazepin-3-yl)-2,2,2-trifluoroacetamide
CID 86634059
2-ethyl-1-hydroxy-3,3-dimethyl-6-nitro-2H-indole
CID 175192935
1,2,3,3-tetramethyl-6-nitroindol-1-ium
CID 32641137
1-ethyl-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]indol-2-one
CID 2910407
N-(1-ethyl-3,3-dimethyl-6-nitro-2-oxoindol-5-yl)thiophene-2-carboxamide
CID 70426702

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3,3-dimethyl-6-nitroindol-2-one?
The IUPAC name of 1-ethyl-3,3-dimethyl-6-nitroindol-2-one (CID 69071675) is 1-ethyl-3,3-dimethyl-6-nitroindol-2-one.
What is the SMILES notation for 1-ethyl-3,3-dimethyl-6-nitroindol-2-one?
The canonical SMILES for 1-ethyl-3,3-dimethyl-6-nitroindol-2-one is CCN1C(=O)C(C)(C)c2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 1-ethyl-3,3-dimethyl-6-nitroindol-2-one?
The InChIKey is LUUINGVHEHDLDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-4-13-10-7-8(14(16)17)5-6-9(10)12(2,3)11(13)15/h5-7H,4H2,1-3H3.
What are the key properties of 1-ethyl-3,3-dimethyl-6-nitroindol-2-one?
1-ethyl-3,3-dimethyl-6-nitroindol-2-one has a molecular weight of 234.25 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3,3-dimethyl-6-nitroindol-2-one is sourced from PubChem (CID 69071675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).