1-[5-acetyl-1,6-dimethyl-4-(2-nitrophenyl)-2H-pyridin-3-yl]ethanone

C17H18N2O4 — CID 174643326

IUPAC1-[5-acetyl-1,6-dimethyl-4-(2-nitrophenyl)-2H-pyridin-3-yl]ethanone
SMILESCC(=O)C1=C(c2ccccc2[N+](=O)[O-])C(C(C)=O)=C(C)N(C)C1
InChIInChI=1S/C17H18N2O4/c1-10-16(12(3)21)17(14(11(2)20)9-18(10)4)13-7-5-6-8-15(13)19(22)23/h5-8H,9H2,1-4H3
InChIKeyGSFGPDLKTVZYCK-UHFFFAOYSA-N
MW314.34 g/mol
LogP2.75
Rot. Bonds4

About 1-[5-acetyl-1,6-dimethyl-4-(2-nitrophenyl)-2H-pyridin-3-yl]ethanone

1-[5-acetyl-1,6-dimethyl-4-(2-nitrophenyl)-2H-pyridin-3-yl]ethanone (PubChem CID 174643326) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is 1-[5-acetyl-1,6-dimethyl-4-(2-nitrophenyl)-2H-pyridin-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-acetyl-1,6-dimethyl-4-(2-nitrophenyl)-2H-pyridin-3-yl]ethanone
PubChem CID174643326
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Name1-[5-acetyl-1,6-dimethyl-4-(2-nitrophenyl)-2H-pyridin-3-yl]ethanone
SMILESCC(=O)C1=C(c2ccccc2[N+](=O)[O-])C(C(C)=O)=C(C)N(C)C1
InChIInChI=1S/C17H18N2O4/c1-10-16(12(3)21)17(14(11(2)20)9-18(10)4)13-7-5-6-8-15(13)19(22)23/h5-8H,9H2,1-4H3
InChIKeyGSFGPDLKTVZYCK-UHFFFAOYSA-N
XLogP2.75
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

1-[5-(2-nitrophenyl)furan-2-yl]ethanone
CID 2755858
1-[2-(2-nitrophenyl)-1,3-thiazol-5-yl]ethanone
CID 62652991
1-[1-methyl-5-(2-nitrophenyl)pyrrol-3-yl]ethanone
CID 71725241
3-methyl-5-(2-nitrophenyl)-1,2,4-triazole-4-carboxylic acid
CID 174594366
1-bromo-2-nitrobenzene;propan-2-one
CID 46911798
4-[4-(2-nitrophenyl)phenyl]but-3-yn-2-one
CID 71188462
3-methyl-4-(2-nitrophenyl)pyridine
CID 603571
methyl 5-acetyl-2-(2-nitrophenyl)-1,3-thiazole-4-carboxylate
CID 106696548
ethane;methane;1-(2-nitrophenyl)ethanone
CID 161143607
3,6-bis(2-nitrophenyl)-1,4-dihydro-1,2,4,5-tetrazine
CID 134109320
2-methyl-3-methylidene-7-nitro-1H-isoindole
CID 150199954
methanol;2-nitrophenol
CID 157303764

Frequently Asked Questions

What is the IUPAC name of 1-[5-acetyl-1,6-dimethyl-4-(2-nitrophenyl)-2H-pyridin-3-yl]ethanone?
The IUPAC name of 1-[5-acetyl-1,6-dimethyl-4-(2-nitrophenyl)-2H-pyridin-3-yl]ethanone (CID 174643326) is 1-[5-acetyl-1,6-dimethyl-4-(2-nitrophenyl)-2H-pyridin-3-yl]ethanone.
What is the SMILES notation for 1-[5-acetyl-1,6-dimethyl-4-(2-nitrophenyl)-2H-pyridin-3-yl]ethanone?
The canonical SMILES for 1-[5-acetyl-1,6-dimethyl-4-(2-nitrophenyl)-2H-pyridin-3-yl]ethanone is CC(=O)C1=C(c2ccccc2[N+](=O)[O-])C(C(C)=O)=C(C)N(C)C1.
What is the InChIKey of 1-[5-acetyl-1,6-dimethyl-4-(2-nitrophenyl)-2H-pyridin-3-yl]ethanone?
The InChIKey is GSFGPDLKTVZYCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-10-16(12(3)21)17(14(11(2)20)9-18(10)4)13-7-5-6-8-15(13)19(22)23/h5-8H,9H2,1-4H3.
What are the key properties of 1-[5-acetyl-1,6-dimethyl-4-(2-nitrophenyl)-2H-pyridin-3-yl]ethanone?
1-[5-acetyl-1,6-dimethyl-4-(2-nitrophenyl)-2H-pyridin-3-yl]ethanone has a molecular weight of 314.34 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-acetyl-1,6-dimethyl-4-(2-nitrophenyl)-2H-pyridin-3-yl]ethanone is sourced from PubChem (CID 174643326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).