ethane;3-nitro-1-propan-2-ylpyridin-2-one

C10H16N2O3 — CID 142524003

IUPACethane;3-nitro-1-propan-2-ylpyridin-2-one
SMILESCC.CC(C)n1cccc([N+](=O)[O-])c1=O
InChIInChI=1S/C8H10N2O3.C2H6/c1-6(2)9-5-3-4-7(8(9)11)10(12)13;1-2/h3-6H,1-2H3;1-2H3
InChIKeyWWHGPUIOMGGBRU-UHFFFAOYSA-N
MW212.25 g/mol
LogP2.36
Rot. Bonds2

About ethane;3-nitro-1-propan-2-ylpyridin-2-one

ethane;3-nitro-1-propan-2-ylpyridin-2-one (PubChem CID 142524003) has the molecular formula C10H16N2O3 and a molecular weight of 212.25 g/mol. Its IUPAC name is ethane;3-nitro-1-propan-2-ylpyridin-2-one.

Molecular Properties

Compound Nameethane;3-nitro-1-propan-2-ylpyridin-2-one
PubChem CID142524003
Molecular FormulaC10H16N2O3
Molecular Weight212.25 g/mol
Exact Mass212.12
IUPAC Nameethane;3-nitro-1-propan-2-ylpyridin-2-one
SMILESCC.CC(C)n1cccc([N+](=O)[O-])c1=O
InChIInChI=1S/C8H10N2O3.C2H6/c1-6(2)9-5-3-4-7(8(9)11)10(12)13;1-2/h3-6H,1-2H3;1-2H3
InChIKeyWWHGPUIOMGGBRU-UHFFFAOYSA-N
XLogP2.36
TPSA65.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 52.36
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'}

Analyze ethane;3-nitro-1-propan-2-ylpyridin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-hydroxy-1-methoxyethyl)-3-nitropyridin-2-one
CID 134278015
2-(3-nitro-2-oxo-1-pyridinyl)butanoic acid
CID 57008515
1-(2-methylpropyl)-3-nitropyridin-2-one
CID 90225152
3-amino-1-[(1R)-1-(4-fluorophenyl)ethyl]pyridin-2-one;1-[(1R)-1-(4-fluorophenyl)ethyl]-3-nitropyridin-2-one
CID 162174557
2-[(2R)-3-methylbutan-2-yl]-5-nitroisoquinolin-1-one
CID 173172798
1-(2-methoxyethyl)-3-nitropyridin-2-one
CID 89012682
3-[1-(dimethylamino)ethyl]-1-propan-2-ylpyridin-2-one
CID 146182804
5-cyclopropyl-3-nitro-1-propan-2-ylpyridin-2-one
CID 157041876
1,4-dimethyl-5-nitroquinoxaline-2,3-dione
CID 177185302
2-(5-methylhexan-3-yl)-5-nitroisoquinolin-1-one
CID 58227595
1-[3-(tert-butylamino)-2-hydroxypropyl]-3-nitropyridin-2-one
CID 115475688
anthracene-9,10-dione;1,2-dinitrobenzene
CID 174782436

Frequently Asked Questions

What is the IUPAC name of ethane;3-nitro-1-propan-2-ylpyridin-2-one?
The IUPAC name of ethane;3-nitro-1-propan-2-ylpyridin-2-one (CID 142524003) is ethane;3-nitro-1-propan-2-ylpyridin-2-one.
What is the SMILES notation for ethane;3-nitro-1-propan-2-ylpyridin-2-one?
The canonical SMILES for ethane;3-nitro-1-propan-2-ylpyridin-2-one is CC.CC(C)n1cccc([N+](=O)[O-])c1=O.
What is the InChIKey of ethane;3-nitro-1-propan-2-ylpyridin-2-one?
The InChIKey is WWHGPUIOMGGBRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O3.C2H6/c1-6(2)9-5-3-4-7(8(9)11)10(12)13;1-2/h3-6H,1-2H3;1-2H3.
What are the key properties of ethane;3-nitro-1-propan-2-ylpyridin-2-one?
ethane;3-nitro-1-propan-2-ylpyridin-2-one has a molecular weight of 212.25 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-nitro-1-propan-2-ylpyridin-2-one is sourced from PubChem (CID 142524003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).