3,3-dimethyl-5-nitro-1H-indol-2-one;ethane

C12H16N2O3 — CID 143412729

IUPAC3,3-dimethyl-5-nitro-1H-indol-2-one;ethane
SMILESCC.CC1(C)C(=O)Nc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C10H10N2O3.C2H6/c1-10(2)7-5-6(12(14)15)3-4-8(7)11-9(10)13;1-2/h3-5H,1-2H3,(H,11,13);1-2H3
InChIKeyWKSINFQMRKWNTN-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.85
Rot. Bonds1

About 3,3-dimethyl-5-nitro-1H-indol-2-one;ethane

3,3-dimethyl-5-nitro-1H-indol-2-one;ethane (PubChem CID 143412729) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 3,3-dimethyl-5-nitro-1H-indol-2-one;ethane.

Molecular Properties

Compound Name3,3-dimethyl-5-nitro-1H-indol-2-one;ethane
PubChem CID143412729
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name3,3-dimethyl-5-nitro-1H-indol-2-one;ethane
SMILESCC.CC1(C)C(=O)Nc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C10H10N2O3.C2H6/c1-10(2)7-5-6(12(14)15)3-4-8(7)11-9(10)13;1-2/h3-5H,1-2H3,(H,11,13);1-2H3
InChIKeyWKSINFQMRKWNTN-UHFFFAOYSA-N
XLogP2.85
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.85
H-Bond Donors ≤ 51
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

3,3-difluoro-5-nitro-1H-indol-2-one
CID 139059513
3-hydroxy-5-nitro-3-(nitromethyl)-1H-indol-2-one
CID 72709585
5'-nitrospiro[1,3-dithiolane-2,3'-1H-indole]-2'-one
CID 2966150
5-nitro-3-propan-2-yl-3-propyl-1H-indol-2-one
CID 106702245
5-(bromomethyl)-3,3-dimethyl-1H-indol-2-one
CID 80500983
3,3-dimethyl-2-oxo-1H-indole-5-carbonitrile
CID 82490767
3,3-dimethyl-5-phenyl-1H-indol-2-one
CID 79018952
(3S)-3-(azepan-1-yl)-3-hydroxy-5-nitro-1H-indol-2-one
CID 7455459
5'-nitrospiro[1,2-dihydro-4,1,2-benzoxadiazine-3,3'-1H-indole]-2'-one
CID 3921071
sodium;5-amino-1-[2-(2-methoxyethoxy)ethyl]-3,3-dimethylindol-2-one;1-(2-bromoethoxy)-2-methoxyethane;3,3-dimethyl-5-nitro-1H-indol-2-one;ethanol;hydride;1-[2-(2-methoxyethoxy)ethyl]-3,3-dimethyl-5-nitroindol-2-one
CID 159185852
3-methyl-6-nitro-1,4-dihydroquinazolin-2-one
CID 57415942
5-(2-bromoacetyl)-3,3-dimethyl-1H-indol-2-one
CID 10684264

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-5-nitro-1H-indol-2-one;ethane?
The IUPAC name of 3,3-dimethyl-5-nitro-1H-indol-2-one;ethane (CID 143412729) is 3,3-dimethyl-5-nitro-1H-indol-2-one;ethane.
What is the SMILES notation for 3,3-dimethyl-5-nitro-1H-indol-2-one;ethane?
The canonical SMILES for 3,3-dimethyl-5-nitro-1H-indol-2-one;ethane is CC.CC1(C)C(=O)Nc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 3,3-dimethyl-5-nitro-1H-indol-2-one;ethane?
The InChIKey is WKSINFQMRKWNTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O3.C2H6/c1-10(2)7-5-6(12(14)15)3-4-8(7)11-9(10)13;1-2/h3-5H,1-2H3,(H,11,13);1-2H3.
What are the key properties of 3,3-dimethyl-5-nitro-1H-indol-2-one;ethane?
3,3-dimethyl-5-nitro-1H-indol-2-one;ethane has a molecular weight of 236.27 g/mol, XLogP of 2.85, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-5-nitro-1H-indol-2-one;ethane is sourced from PubChem (CID 143412729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).