ethane;5-methyl-3-nitro-1H-pyridin-2-one

C8H12N2O3 — CID 144601819

IUPACethane;5-methyl-3-nitro-1H-pyridin-2-one
SMILESCC.Cc1c[nH]c(=O)c([N+](=O)[O-])c1
InChIInChI=1S/C6H6N2O3.C2H6/c1-4-2-5(8(10)11)6(9)7-3-4;1-2/h2-3H,1H3,(H,7,9);1-2H3
InChIKeyKIQLWNBVTHOUHK-UHFFFAOYSA-N
MW184.19 g/mol
LogP1.62
Rot. Bonds1

About ethane;5-methyl-3-nitro-1H-pyridin-2-one

ethane;5-methyl-3-nitro-1H-pyridin-2-one (PubChem CID 144601819) has the molecular formula C8H12N2O3 and a molecular weight of 184.19 g/mol. Its IUPAC name is ethane;5-methyl-3-nitro-1H-pyridin-2-one.

Molecular Properties

Compound Nameethane;5-methyl-3-nitro-1H-pyridin-2-one
PubChem CID144601819
Molecular FormulaC8H12N2O3
Molecular Weight184.19 g/mol
Exact Mass184.08
IUPAC Nameethane;5-methyl-3-nitro-1H-pyridin-2-one
SMILESCC.Cc1c[nH]c(=O)c([N+](=O)[O-])c1
InChIInChI=1S/C6H6N2O3.C2H6/c1-4-2-5(8(10)11)6(9)7-3-4;1-2/h2-3H,1H3,(H,7,9);1-2H3
InChIKeyKIQLWNBVTHOUHK-UHFFFAOYSA-N
XLogP1.62
TPSA76.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 51.62
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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Frequently Asked Questions

What is the IUPAC name of ethane;5-methyl-3-nitro-1H-pyridin-2-one?
The IUPAC name of ethane;5-methyl-3-nitro-1H-pyridin-2-one (CID 144601819) is ethane;5-methyl-3-nitro-1H-pyridin-2-one.
What is the SMILES notation for ethane;5-methyl-3-nitro-1H-pyridin-2-one?
The canonical SMILES for ethane;5-methyl-3-nitro-1H-pyridin-2-one is CC.Cc1c[nH]c(=O)c([N+](=O)[O-])c1.
What is the InChIKey of ethane;5-methyl-3-nitro-1H-pyridin-2-one?
The InChIKey is KIQLWNBVTHOUHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O3.C2H6/c1-4-2-5(8(10)11)6(9)7-3-4;1-2/h2-3H,1H3,(H,7,9);1-2H3.
What are the key properties of ethane;5-methyl-3-nitro-1H-pyridin-2-one?
ethane;5-methyl-3-nitro-1H-pyridin-2-one has a molecular weight of 184.19 g/mol, XLogP of 1.62, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-methyl-3-nitro-1H-pyridin-2-one is sourced from PubChem (CID 144601819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).