5-methyl-3-nitro-6-propyl-1H-pyridin-2-one

C9H12N2O3 — CID 59140005

IUPAC5-methyl-3-nitro-6-propyl-1H-pyridin-2-one
SMILESCCCc1[nH]c(=O)c([N+](=O)[O-])cc1C
InChIInChI=1S/C9H12N2O3/c1-3-4-7-6(2)5-8(11(13)14)9(12)10-7/h5H,3-4H2,1-2H3,(H,10,12)
InChIKeyAKUOBYOLJIZRRY-UHFFFAOYSA-N
MW196.21 g/mol
LogP1.54
Rot. Bonds3

About 5-methyl-3-nitro-6-propyl-1H-pyridin-2-one

5-methyl-3-nitro-6-propyl-1H-pyridin-2-one (PubChem CID 59140005) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is 5-methyl-3-nitro-6-propyl-1H-pyridin-2-one.

Molecular Properties

Compound Name5-methyl-3-nitro-6-propyl-1H-pyridin-2-one
PubChem CID59140005
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Name5-methyl-3-nitro-6-propyl-1H-pyridin-2-one
SMILESCCCc1[nH]c(=O)c([N+](=O)[O-])cc1C
InChIInChI=1S/C9H12N2O3/c1-3-4-7-6(2)5-8(11(13)14)9(12)10-7/h5H,3-4H2,1-2H3,(H,10,12)
InChIKeyAKUOBYOLJIZRRY-UHFFFAOYSA-N
XLogP1.54
TPSA76.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 51.54
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 5-methyl-3-nitro-6-propyl-1H-pyridin-2-one?
The IUPAC name of 5-methyl-3-nitro-6-propyl-1H-pyridin-2-one (CID 59140005) is 5-methyl-3-nitro-6-propyl-1H-pyridin-2-one.
What is the SMILES notation for 5-methyl-3-nitro-6-propyl-1H-pyridin-2-one?
The canonical SMILES for 5-methyl-3-nitro-6-propyl-1H-pyridin-2-one is CCCc1[nH]c(=O)c([N+](=O)[O-])cc1C.
What is the InChIKey of 5-methyl-3-nitro-6-propyl-1H-pyridin-2-one?
The InChIKey is AKUOBYOLJIZRRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-3-4-7-6(2)5-8(11(13)14)9(12)10-7/h5H,3-4H2,1-2H3,(H,10,12).
What are the key properties of 5-methyl-3-nitro-6-propyl-1H-pyridin-2-one?
5-methyl-3-nitro-6-propyl-1H-pyridin-2-one has a molecular weight of 196.21 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-nitro-6-propyl-1H-pyridin-2-one is sourced from PubChem (CID 59140005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).