1,2-diethyl-6-nitro-2H-indol-3-one

C12H14N2O3 — CID 174530305

IUPAC1,2-diethyl-6-nitro-2H-indol-3-one
SMILESCCC1C(=O)c2ccc([N+](=O)[O-])cc2N1CC
InChIInChI=1S/C12H14N2O3/c1-3-10-12(15)9-6-5-8(14(16)17)7-11(9)13(10)4-2/h5-7,10H,3-4H2,1-2H3
InChIKeyPKQYXCUXYVVOOT-UHFFFAOYSA-N
MW234.25 g/mol
LogP2.40
Rot. Bonds3

About 1,2-diethyl-6-nitro-2H-indol-3-one

1,2-diethyl-6-nitro-2H-indol-3-one (PubChem CID 174530305) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 1,2-diethyl-6-nitro-2H-indol-3-one.

Molecular Properties

Compound Name1,2-diethyl-6-nitro-2H-indol-3-one
PubChem CID174530305
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name1,2-diethyl-6-nitro-2H-indol-3-one
SMILESCCC1C(=O)c2ccc([N+](=O)[O-])cc2N1CC
InChIInChI=1S/C12H14N2O3/c1-3-10-12(15)9-6-5-8(14(16)17)7-11(9)13(10)4-2/h5-7,10H,3-4H2,1-2H3
InChIKeyPKQYXCUXYVVOOT-UHFFFAOYSA-N
XLogP2.40
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 52.40
H-Bond Donors ≤ 50
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

2-ethyl-6-nitro-2,3-dihydroinden-1-one
CID 154553846
1-ethyl-3,3-dimethyl-6-nitroindol-2-one
CID 69071675
1-(2-ethyl-5-nitrophenyl)-4-hydroxypyrrolidin-2-one
CID 168702065
2-(4-ethylphenyl)-5-nitroisoindole-1,3-dione
CID 71321548
2-ethyl-1-hydroxy-3,3-dimethyl-6-nitro-2H-indole
CID 175192935
(2S)-1-ethyl-2-methyl-6-nitro-2,4-dihydroquinoline-3,3-dicarboxylic acid
CID 7598489
(2R)-1-ethyl-2-methyl-6-nitro-2,4-dihydroquinoline-3,3-dicarboxylic acid
CID 7598483
5-nitro-2-[2-(5-nitro-1,3-dioxoisoindol-2-yl)phenyl]isoindole-1,3-dione
CID 19370940
3-ethoxy-7-nitro-2H-1,3-benzoxazin-4-one
CID 57046327
N-(3-cyano-1-ethyl-6-nitro-2,3-dihydroindol-2-yl)acetamide
CID 70805342
6-nitro-1-phenylindole-2,3-dione
CID 2750946
disodium;4-nitro-2-[(5-nitro-2-oxidophenyl)disulfanyl]phenolate
CID 169434656

Frequently Asked Questions

What is the IUPAC name of 1,2-diethyl-6-nitro-2H-indol-3-one?
The IUPAC name of 1,2-diethyl-6-nitro-2H-indol-3-one (CID 174530305) is 1,2-diethyl-6-nitro-2H-indol-3-one.
What is the SMILES notation for 1,2-diethyl-6-nitro-2H-indol-3-one?
The canonical SMILES for 1,2-diethyl-6-nitro-2H-indol-3-one is CCC1C(=O)c2ccc([N+](=O)[O-])cc2N1CC.
What is the InChIKey of 1,2-diethyl-6-nitro-2H-indol-3-one?
The InChIKey is PKQYXCUXYVVOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-3-10-12(15)9-6-5-8(14(16)17)7-11(9)13(10)4-2/h5-7,10H,3-4H2,1-2H3.
What are the key properties of 1,2-diethyl-6-nitro-2H-indol-3-one?
1,2-diethyl-6-nitro-2H-indol-3-one has a molecular weight of 234.25 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diethyl-6-nitro-2H-indol-3-one is sourced from PubChem (CID 174530305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).