1-[2-(4-tert-butylphenoxy)ethyl]-3-methyl-5-nitropyridin-2-one

C18H22N2O4 — CID 84570933

IUPAC1-[2-(4-tert-butylphenoxy)ethyl]-3-methyl-5-nitropyridin-2-one
SMILESCc1cc([N+](=O)[O-])cn(CCOc2ccc(C(C)(C)C)cc2)c1=O
InChIInChI=1S/C18H22N2O4/c1-13-11-15(20(22)23)12-19(17(13)21)9-10-24-16-7-5-14(6-8-16)18(2,3)4/h5-8,11-12H,9-10H2,1-4H3
InChIKeyLBOHGMVSDBDYTE-UHFFFAOYSA-N
MW330.38 g/mol
LogP3.44
Rot. Bonds5

About 1-[2-(4-tert-butylphenoxy)ethyl]-3-methyl-5-nitropyridin-2-one

1-[2-(4-tert-butylphenoxy)ethyl]-3-methyl-5-nitropyridin-2-one (PubChem CID 84570933) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is 1-[2-(4-tert-butylphenoxy)ethyl]-3-methyl-5-nitropyridin-2-one.

Molecular Properties

Compound Name1-[2-(4-tert-butylphenoxy)ethyl]-3-methyl-5-nitropyridin-2-one
PubChem CID84570933
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name1-[2-(4-tert-butylphenoxy)ethyl]-3-methyl-5-nitropyridin-2-one
SMILESCc1cc([N+](=O)[O-])cn(CCOc2ccc(C(C)(C)C)cc2)c1=O
InChIInChI=1S/C18H22N2O4/c1-13-11-15(20(22)23)12-19(17(13)21)9-10-24-16-7-5-14(6-8-16)18(2,3)4/h5-8,11-12H,9-10H2,1-4H3
InChIKeyLBOHGMVSDBDYTE-UHFFFAOYSA-N
XLogP3.44
TPSA74.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 53.44
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

N-(4-tert-butylphenyl)-2-(3-methyl-5-nitro-2-oxo-1-pyridinyl)acetamide
CID 84572524
ethyl 2-(3-methyl-5-nitro-2-oxo-1-pyridinyl)acetate
CID 84570724
1-[(2,6-dichlorophenyl)methyl]-3-methyl-5-nitropyridin-2-one
CID 84570353
1-[3-(4-fluorophenoxy)propyl]-5-nitro-2-oxopyridine-3-carboxamide
CID 39038188
3-methyl-5-nitro-1-[(4-propan-2-ylphenyl)methyl]pyridin-2-one
CID 84570882
4-[(3-methyl-5-nitro-2-oxo-1-pyridinyl)methyl]benzoic acid
CID 84570725
1-[(5-fluoro-2-methylphenyl)methyl]-3-methyl-5-nitropyridin-2-one
CID 99825240
1-[3-(4-methoxyphenoxy)propyl]-5-nitropyridin-2-one
CID 38896173
propyl 4-[(3-methyl-5-nitro-2-oxo-1-pyridinyl)methyl]benzoate
CID 84570885
ethyl 4-[(3-methyl-5-nitro-2-oxo-1-pyridinyl)methyl]benzoate
CID 84570884
N-(2,5-dimethoxyphenyl)-2-(3-methyl-5-nitro-2-oxo-1-pyridinyl)acetamide
CID 84572305
4-methyl-1-[2-(3-nitrophenoxy)ethyl]pyridin-2-one
CID 75484382

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-tert-butylphenoxy)ethyl]-3-methyl-5-nitropyridin-2-one?
The IUPAC name of 1-[2-(4-tert-butylphenoxy)ethyl]-3-methyl-5-nitropyridin-2-one (CID 84570933) is 1-[2-(4-tert-butylphenoxy)ethyl]-3-methyl-5-nitropyridin-2-one.
What is the SMILES notation for 1-[2-(4-tert-butylphenoxy)ethyl]-3-methyl-5-nitropyridin-2-one?
The canonical SMILES for 1-[2-(4-tert-butylphenoxy)ethyl]-3-methyl-5-nitropyridin-2-one is Cc1cc([N+](=O)[O-])cn(CCOc2ccc(C(C)(C)C)cc2)c1=O.
What is the InChIKey of 1-[2-(4-tert-butylphenoxy)ethyl]-3-methyl-5-nitropyridin-2-one?
The InChIKey is LBOHGMVSDBDYTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-13-11-15(20(22)23)12-19(17(13)21)9-10-24-16-7-5-14(6-8-16)18(2,3)4/h5-8,11-12H,9-10H2,1-4H3.
What are the key properties of 1-[2-(4-tert-butylphenoxy)ethyl]-3-methyl-5-nitropyridin-2-one?
1-[2-(4-tert-butylphenoxy)ethyl]-3-methyl-5-nitropyridin-2-one has a molecular weight of 330.38 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-tert-butylphenoxy)ethyl]-3-methyl-5-nitropyridin-2-one is sourced from PubChem (CID 84570933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).