1-(4-methyl-5-nitro-2-pyridinyl)ethanone

C8H8N2O3 — CID 59855834

IUPAC1-(4-methyl-5-nitro-2-pyridinyl)ethanone
SMILESCC(=O)c1cc(C)c([N+](=O)[O-])cn1
InChIInChI=1S/C8H8N2O3/c1-5-3-7(6(2)11)9-4-8(5)10(12)13/h3-4H,1-2H3
InChIKeyAUWHQHBKDBPYDM-UHFFFAOYSA-N
MW180.16 g/mol
LogP1.50
Rot. Bonds2

About 1-(4-methyl-5-nitro-2-pyridinyl)ethanone

1-(4-methyl-5-nitro-2-pyridinyl)ethanone (PubChem CID 59855834) has the molecular formula C8H8N2O3 and a molecular weight of 180.16 g/mol. Its IUPAC name is 1-(4-methyl-5-nitro-2-pyridinyl)ethanone.

Molecular Properties

Compound Name1-(4-methyl-5-nitro-2-pyridinyl)ethanone
PubChem CID59855834
Molecular FormulaC8H8N2O3
Molecular Weight180.16 g/mol
Exact Mass180.05
IUPAC Name1-(4-methyl-5-nitro-2-pyridinyl)ethanone
SMILESCC(=O)c1cc(C)c([N+](=O)[O-])cn1
InChIInChI=1S/C8H8N2O3/c1-5-3-7(6(2)11)9-4-8(5)10(12)13/h3-4H,1-2H3
InChIKeyAUWHQHBKDBPYDM-UHFFFAOYSA-N
XLogP1.50
TPSA73.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.16
LogP ≤ 51.50
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 1-(4-methyl-5-nitro-2-pyridinyl)ethanone?
The IUPAC name of 1-(4-methyl-5-nitro-2-pyridinyl)ethanone (CID 59855834) is 1-(4-methyl-5-nitro-2-pyridinyl)ethanone.
What is the SMILES notation for 1-(4-methyl-5-nitro-2-pyridinyl)ethanone?
The canonical SMILES for 1-(4-methyl-5-nitro-2-pyridinyl)ethanone is CC(=O)c1cc(C)c([N+](=O)[O-])cn1.
What is the InChIKey of 1-(4-methyl-5-nitro-2-pyridinyl)ethanone?
The InChIKey is AUWHQHBKDBPYDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O3/c1-5-3-7(6(2)11)9-4-8(5)10(12)13/h3-4H,1-2H3.
What are the key properties of 1-(4-methyl-5-nitro-2-pyridinyl)ethanone?
1-(4-methyl-5-nitro-2-pyridinyl)ethanone has a molecular weight of 180.16 g/mol, XLogP of 1.50, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-5-nitro-2-pyridinyl)ethanone is sourced from PubChem (CID 59855834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).