4-methyl-3-(6-methyl-3-nitro-2-pyridinyl)pentan-2-one

C12H16N2O3 — CID 81137315

IUPAC4-methyl-3-(6-methyl-3-nitro-2-pyridinyl)pentan-2-one
SMILESCC(=O)C(c1nc(C)ccc1[N+](=O)[O-])C(C)C
InChIInChI=1S/C12H16N2O3/c1-7(2)11(9(4)15)12-10(14(16)17)6-5-8(3)13-12/h5-7,11H,1-4H3
InChIKeyHNQTVUHLTKXSCO-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.63
Rot. Bonds4

About 4-methyl-3-(6-methyl-3-nitro-2-pyridinyl)pentan-2-one

4-methyl-3-(6-methyl-3-nitro-2-pyridinyl)pentan-2-one (PubChem CID 81137315) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 4-methyl-3-(6-methyl-3-nitro-2-pyridinyl)pentan-2-one.

Molecular Properties

Compound Name4-methyl-3-(6-methyl-3-nitro-2-pyridinyl)pentan-2-one
PubChem CID81137315
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name4-methyl-3-(6-methyl-3-nitro-2-pyridinyl)pentan-2-one
SMILESCC(=O)C(c1nc(C)ccc1[N+](=O)[O-])C(C)C
InChIInChI=1S/C12H16N2O3/c1-7(2)11(9(4)15)12-10(14(16)17)6-5-8(3)13-12/h5-7,11H,1-4H3
InChIKeyHNQTVUHLTKXSCO-UHFFFAOYSA-N
XLogP2.63
TPSA73.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.63
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(6-methyl-3-nitro-2-pyridinyl)pentan-2-one?
The IUPAC name of 4-methyl-3-(6-methyl-3-nitro-2-pyridinyl)pentan-2-one (CID 81137315) is 4-methyl-3-(6-methyl-3-nitro-2-pyridinyl)pentan-2-one.
What is the SMILES notation for 4-methyl-3-(6-methyl-3-nitro-2-pyridinyl)pentan-2-one?
The canonical SMILES for 4-methyl-3-(6-methyl-3-nitro-2-pyridinyl)pentan-2-one is CC(=O)C(c1nc(C)ccc1[N+](=O)[O-])C(C)C.
What is the InChIKey of 4-methyl-3-(6-methyl-3-nitro-2-pyridinyl)pentan-2-one?
The InChIKey is HNQTVUHLTKXSCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-7(2)11(9(4)15)12-10(14(16)17)6-5-8(3)13-12/h5-7,11H,1-4H3.
What are the key properties of 4-methyl-3-(6-methyl-3-nitro-2-pyridinyl)pentan-2-one?
4-methyl-3-(6-methyl-3-nitro-2-pyridinyl)pentan-2-one has a molecular weight of 236.27 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(6-methyl-3-nitro-2-pyridinyl)pentan-2-one is sourced from PubChem (CID 81137315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).