3-methyl-2-[2-(4-nitrophenyl)ethyl]-1H-pyridin-4-one

C14H14N2O3 — CID 154458035

IUPAC3-methyl-2-[2-(4-nitrophenyl)ethyl]-1H-pyridin-4-one
SMILESCc1c(CCc2ccc([N+](=O)[O-])cc2)[nH]ccc1=O
InChIInChI=1S/C14H14N2O3/c1-10-13(15-9-8-14(10)17)7-4-11-2-5-12(6-3-11)16(18)19/h2-3,5-6,8-9H,4,7H2,1H3,(H,15,17)
InChIKeyAULFNXMMFJAZMU-UHFFFAOYSA-N
MW258.28 g/mol
LogP2.38
Rot. Bonds4

About 3-methyl-2-[2-(4-nitrophenyl)ethyl]-1H-pyridin-4-one

3-methyl-2-[2-(4-nitrophenyl)ethyl]-1H-pyridin-4-one (PubChem CID 154458035) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is 3-methyl-2-[2-(4-nitrophenyl)ethyl]-1H-pyridin-4-one.

Molecular Properties

Compound Name3-methyl-2-[2-(4-nitrophenyl)ethyl]-1H-pyridin-4-one
PubChem CID154458035
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC Name3-methyl-2-[2-(4-nitrophenyl)ethyl]-1H-pyridin-4-one
SMILESCc1c(CCc2ccc([N+](=O)[O-])cc2)[nH]ccc1=O
InChIInChI=1S/C14H14N2O3/c1-10-13(15-9-8-14(10)17)7-4-11-2-5-12(6-3-11)16(18)19/h2-3,5-6,8-9H,4,7H2,1H3,(H,15,17)
InChIKeyAULFNXMMFJAZMU-UHFFFAOYSA-N
XLogP2.38
TPSA76.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 52.38
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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Related Compounds

1-methyl-4-[2-(4-nitrophenyl)ethyl]benzene
CID 70154715
3-methyl-2-[2-(4-nitrophenyl)ethyl]-1H-quinolin-4-one
CID 58625502
6-[2-(4-nitrophenyl)ethyl]-1,2-dihydropyridazine-3,4-dione
CID 134561972
ethane;1-nitro-4-propylbenzene
CID 123575523
2-(4-nitrophenyl)ethylazanium nitrate
CID 140513510
1-(4-nitrophenoxy)-4-[2-[4-(4-nitrophenoxy)phenyl]ethyl]benzene
CID 139816663
1-fluoro-2-methyl-4-[2-(4-nitrophenyl)ethyl]benzene
CID 71732228
hydron;2-(4-nitrophenyl)ethanol
CID 131851380
1-nitro-4-propylbenzene;propan-1-amine
CID 144859121
4-(4-nitrophenyl)butylazanium bromide
CID 163585899
1-(2-ethylsulfonylethyl)-4-nitrobenzene
CID 147385511
1-methyl-4-[3-(4-nitrophenyl)propoxy]benzene
CID 154265214

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[2-(4-nitrophenyl)ethyl]-1H-pyridin-4-one?
The IUPAC name of 3-methyl-2-[2-(4-nitrophenyl)ethyl]-1H-pyridin-4-one (CID 154458035) is 3-methyl-2-[2-(4-nitrophenyl)ethyl]-1H-pyridin-4-one.
What is the SMILES notation for 3-methyl-2-[2-(4-nitrophenyl)ethyl]-1H-pyridin-4-one?
The canonical SMILES for 3-methyl-2-[2-(4-nitrophenyl)ethyl]-1H-pyridin-4-one is Cc1c(CCc2ccc([N+](=O)[O-])cc2)[nH]ccc1=O.
What is the InChIKey of 3-methyl-2-[2-(4-nitrophenyl)ethyl]-1H-pyridin-4-one?
The InChIKey is AULFNXMMFJAZMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3/c1-10-13(15-9-8-14(10)17)7-4-11-2-5-12(6-3-11)16(18)19/h2-3,5-6,8-9H,4,7H2,1H3,(H,15,17).
What are the key properties of 3-methyl-2-[2-(4-nitrophenyl)ethyl]-1H-pyridin-4-one?
3-methyl-2-[2-(4-nitrophenyl)ethyl]-1H-pyridin-4-one has a molecular weight of 258.28 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[2-(4-nitrophenyl)ethyl]-1H-pyridin-4-one is sourced from PubChem (CID 154458035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).