1-ethyl-3,3,7-trimethyl-5-nitroindol-2-one

C13H16N2O3 — CID 71300011

IUPAC1-ethyl-3,3,7-trimethyl-5-nitroindol-2-one
SMILESCCN1C(=O)C(C)(C)c2cc([N+](=O)[O-])cc(C)c21
InChIInChI=1S/C13H16N2O3/c1-5-14-11-8(2)6-9(15(17)18)7-10(11)13(3,4)12(14)16/h6-7H,5H2,1-4H3
InChIKeyAXOWQJSPUAUQKT-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.55
Rot. Bonds2

About 1-ethyl-3,3,7-trimethyl-5-nitroindol-2-one

1-ethyl-3,3,7-trimethyl-5-nitroindol-2-one (PubChem CID 71300011) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 1-ethyl-3,3,7-trimethyl-5-nitroindol-2-one.

Molecular Properties

Compound Name1-ethyl-3,3,7-trimethyl-5-nitroindol-2-one
PubChem CID71300011
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name1-ethyl-3,3,7-trimethyl-5-nitroindol-2-one
SMILESCCN1C(=O)C(C)(C)c2cc([N+](=O)[O-])cc(C)c21
InChIInChI=1S/C13H16N2O3/c1-5-14-11-8(2)6-9(15(17)18)7-10(11)13(3,4)12(14)16/h6-7H,5H2,1-4H3
InChIKeyAXOWQJSPUAUQKT-UHFFFAOYSA-N
XLogP2.55
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.55
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

1-ethyl-3,3-dimethyl-6-nitroindol-2-one
CID 69071675
5-amino-1-ethyl-3,3-dimethyl-6-nitroindol-2-one
CID 23092649
1-ethyl-N-(2-methoxyethyl)-3,3,7-trimethyl-2-oxoindole-5-sulfonamide
CID 56731536
4-(2,6-dimethyl-4-nitrophenyl)-1,2,4-triazolidine-3,5-dione
CID 142606545
2,3,3,7-tetramethyl-5-nitroindole
CID 20553403
1-ethyl-5,7-dinitroindole-2,3-dione
CID 19772341
1'-ethyl-5'-nitrospiro[cyclohexane-1,3'-indole]-2'-one
CID 58812021
2,6-dimethyl-4-nitrophenolate
CID 6993803
1-(2,6-dimethyl-4-nitrophenyl)pyridin-2-one
CID 174684212
2-ethoxy-1,3-dimethyl-5-nitrobenzene
CID 13343824
1-ethyl-3,3,7-trimethyl-2-oxo-N-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]indole-5-sulfonamide
CID 91957150
2-(2-bromo-6-methyl-4-nitrophenyl)isoindole-1,3-dione
CID 168516023

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3,3,7-trimethyl-5-nitroindol-2-one?
The IUPAC name of 1-ethyl-3,3,7-trimethyl-5-nitroindol-2-one (CID 71300011) is 1-ethyl-3,3,7-trimethyl-5-nitroindol-2-one.
What is the SMILES notation for 1-ethyl-3,3,7-trimethyl-5-nitroindol-2-one?
The canonical SMILES for 1-ethyl-3,3,7-trimethyl-5-nitroindol-2-one is CCN1C(=O)C(C)(C)c2cc([N+](=O)[O-])cc(C)c21.
What is the InChIKey of 1-ethyl-3,3,7-trimethyl-5-nitroindol-2-one?
The InChIKey is AXOWQJSPUAUQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-5-14-11-8(2)6-9(15(17)18)7-10(11)13(3,4)12(14)16/h6-7H,5H2,1-4H3.
What are the key properties of 1-ethyl-3,3,7-trimethyl-5-nitroindol-2-one?
1-ethyl-3,3,7-trimethyl-5-nitroindol-2-one has a molecular weight of 248.28 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3,3,7-trimethyl-5-nitroindol-2-one is sourced from PubChem (CID 71300011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).