3-methyl-5-nitro-1-[(4-propan-2-ylphenyl)methyl]pyridin-2-one

C16H18N2O3 — CID 84570882

IUPAC3-methyl-5-nitro-1-[(4-propan-2-ylphenyl)methyl]pyridin-2-one
SMILESCc1cc([N+](=O)[O-])cn(Cc2ccc(C(C)C)cc2)c1=O
InChIInChI=1S/C16H18N2O3/c1-11(2)14-6-4-13(5-7-14)9-17-10-15(18(20)21)8-12(3)16(17)19/h4-8,10-11H,9H2,1-3H3
InChIKeyQPMUILGYJXSZKB-UHFFFAOYSA-N
MW286.33 g/mol
LogP3.24
Rot. Bonds4

About 3-methyl-5-nitro-1-[(4-propan-2-ylphenyl)methyl]pyridin-2-one

3-methyl-5-nitro-1-[(4-propan-2-ylphenyl)methyl]pyridin-2-one (PubChem CID 84570882) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 3-methyl-5-nitro-1-[(4-propan-2-ylphenyl)methyl]pyridin-2-one.

Molecular Properties

Compound Name3-methyl-5-nitro-1-[(4-propan-2-ylphenyl)methyl]pyridin-2-one
PubChem CID84570882
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name3-methyl-5-nitro-1-[(4-propan-2-ylphenyl)methyl]pyridin-2-one
SMILESCc1cc([N+](=O)[O-])cn(Cc2ccc(C(C)C)cc2)c1=O
InChIInChI=1S/C16H18N2O3/c1-11(2)14-6-4-13(5-7-14)9-17-10-15(18(20)21)8-12(3)16(17)19/h4-8,10-11H,9H2,1-3H3
InChIKeyQPMUILGYJXSZKB-UHFFFAOYSA-N
XLogP3.24
TPSA65.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 53.24
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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Related Compounds

4-[(3-methyl-5-nitro-2-oxo-1-pyridinyl)methyl]benzoic acid
CID 84570725
1-[(2,6-dichlorophenyl)methyl]-3-methyl-5-nitropyridin-2-one
CID 84570353
ethyl 4-[(3-methyl-5-nitro-2-oxo-1-pyridinyl)methyl]benzoate
CID 84570884
propyl 4-[(3-methyl-5-nitro-2-oxo-1-pyridinyl)methyl]benzoate
CID 84570885
1-[(5-fluoro-2-methylphenyl)methyl]-3-methyl-5-nitropyridin-2-one
CID 99825240
1-[(2R)-2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]-5-nitro-2-oxopyridine-3-carboxamide
CID 94386546
3-bromo-1-[(4-fluorophenyl)methyl]-5-nitropyridin-2-one
CID 75381210
butan-2-yl 2-(3-methyl-5-nitro-2-oxo-1-pyridinyl)acetate
CID 84570723
5-nitro-1-[(4-nitrophenyl)methyl]-2-oxopyridine-3-carboxamide
CID 36991794
ethyl 2-(3-methyl-5-nitro-2-oxo-1-pyridinyl)acetate
CID 84570724
1-[2-chloro-2-(4-propan-2-ylphenyl)ethyl]-4-nitrobenzene
CID 63518674
1-[2-(4-tert-butylphenoxy)ethyl]-3-methyl-5-nitropyridin-2-one
CID 84570933

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-nitro-1-[(4-propan-2-ylphenyl)methyl]pyridin-2-one?
The IUPAC name of 3-methyl-5-nitro-1-[(4-propan-2-ylphenyl)methyl]pyridin-2-one (CID 84570882) is 3-methyl-5-nitro-1-[(4-propan-2-ylphenyl)methyl]pyridin-2-one.
What is the SMILES notation for 3-methyl-5-nitro-1-[(4-propan-2-ylphenyl)methyl]pyridin-2-one?
The canonical SMILES for 3-methyl-5-nitro-1-[(4-propan-2-ylphenyl)methyl]pyridin-2-one is Cc1cc([N+](=O)[O-])cn(Cc2ccc(C(C)C)cc2)c1=O.
What is the InChIKey of 3-methyl-5-nitro-1-[(4-propan-2-ylphenyl)methyl]pyridin-2-one?
The InChIKey is QPMUILGYJXSZKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-11(2)14-6-4-13(5-7-14)9-17-10-15(18(20)21)8-12(3)16(17)19/h4-8,10-11H,9H2,1-3H3.
What are the key properties of 3-methyl-5-nitro-1-[(4-propan-2-ylphenyl)methyl]pyridin-2-one?
3-methyl-5-nitro-1-[(4-propan-2-ylphenyl)methyl]pyridin-2-one has a molecular weight of 286.33 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-nitro-1-[(4-propan-2-ylphenyl)methyl]pyridin-2-one is sourced from PubChem (CID 84570882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).