4,5-dimethyl-3-nitro-1H-pyridin-2-one

C7H8N2O3 — CID 141052600

IUPAC4,5-dimethyl-3-nitro-1H-pyridin-2-one
SMILESCc1c[nH]c(=O)c([N+](=O)[O-])c1C
InChIInChI=1S/C7H8N2O3/c1-4-3-8-7(10)6(5(4)2)9(11)12/h3H,1-2H3,(H,8,10)
InChIKeyYYOKJADIKQACAB-UHFFFAOYSA-N
MW168.15 g/mol
LogP0.90
Rot. Bonds1

About 4,5-dimethyl-3-nitro-1H-pyridin-2-one

4,5-dimethyl-3-nitro-1H-pyridin-2-one (PubChem CID 141052600) has the molecular formula C7H8N2O3 and a molecular weight of 168.15 g/mol. Its IUPAC name is 4,5-dimethyl-3-nitro-1H-pyridin-2-one.

Molecular Properties

Compound Name4,5-dimethyl-3-nitro-1H-pyridin-2-one
PubChem CID141052600
Molecular FormulaC7H8N2O3
Molecular Weight168.15 g/mol
Exact Mass168.05
IUPAC Name4,5-dimethyl-3-nitro-1H-pyridin-2-one
SMILESCc1c[nH]c(=O)c([N+](=O)[O-])c1C
InChIInChI=1S/C7H8N2O3/c1-4-3-8-7(10)6(5(4)2)9(11)12/h3H,1-2H3,(H,8,10)
InChIKeyYYOKJADIKQACAB-UHFFFAOYSA-N
XLogP0.90
TPSA76.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.15
LogP ≤ 50.90
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 4,5-dimethyl-3-nitro-1H-pyridin-2-one?
The IUPAC name of 4,5-dimethyl-3-nitro-1H-pyridin-2-one (CID 141052600) is 4,5-dimethyl-3-nitro-1H-pyridin-2-one.
What is the SMILES notation for 4,5-dimethyl-3-nitro-1H-pyridin-2-one?
The canonical SMILES for 4,5-dimethyl-3-nitro-1H-pyridin-2-one is Cc1c[nH]c(=O)c([N+](=O)[O-])c1C.
What is the InChIKey of 4,5-dimethyl-3-nitro-1H-pyridin-2-one?
The InChIKey is YYOKJADIKQACAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O3/c1-4-3-8-7(10)6(5(4)2)9(11)12/h3H,1-2H3,(H,8,10).
What are the key properties of 4,5-dimethyl-3-nitro-1H-pyridin-2-one?
4,5-dimethyl-3-nitro-1H-pyridin-2-one has a molecular weight of 168.15 g/mol, XLogP of 0.90, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-3-nitro-1H-pyridin-2-one is sourced from PubChem (CID 141052600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).