propyl 4-[(3-methyl-5-nitro-2-oxo-1-pyridinyl)methyl]benzoate

C17H18N2O5 — CID 84570885

IUPACpropyl 4-[(3-methyl-5-nitro-2-oxo-1-pyridinyl)methyl]benzoate
SMILESCCCOC(=O)c1ccc(Cn2cc([N+](=O)[O-])cc(C)c2=O)cc1
InChIInChI=1S/C17H18N2O5/c1-3-8-24-17(21)14-6-4-13(5-7-14)10-18-11-15(19(22)23)9-12(2)16(18)20/h4-7,9,11H,3,8,10H2,1-2H3
InChIKeyOZEKJKQHTQMVKK-UHFFFAOYSA-N
MW330.34 g/mol
LogP2.68
Rot. Bonds6

About propyl 4-[(3-methyl-5-nitro-2-oxo-1-pyridinyl)methyl]benzoate

propyl 4-[(3-methyl-5-nitro-2-oxo-1-pyridinyl)methyl]benzoate (PubChem CID 84570885) has the molecular formula C17H18N2O5 and a molecular weight of 330.34 g/mol. Its IUPAC name is propyl 4-[(3-methyl-5-nitro-2-oxo-1-pyridinyl)methyl]benzoate.

Molecular Properties

Compound Namepropyl 4-[(3-methyl-5-nitro-2-oxo-1-pyridinyl)methyl]benzoate
PubChem CID84570885
Molecular FormulaC17H18N2O5
Molecular Weight330.34 g/mol
Exact Mass330.12
IUPAC Namepropyl 4-[(3-methyl-5-nitro-2-oxo-1-pyridinyl)methyl]benzoate
SMILESCCCOC(=O)c1ccc(Cn2cc([N+](=O)[O-])cc(C)c2=O)cc1
InChIInChI=1S/C17H18N2O5/c1-3-8-24-17(21)14-6-4-13(5-7-14)10-18-11-15(19(22)23)9-12(2)16(18)20/h4-7,9,11H,3,8,10H2,1-2H3
InChIKeyOZEKJKQHTQMVKK-UHFFFAOYSA-N
XLogP2.68
TPSA91.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

ethyl 4-[(3-methyl-5-nitro-2-oxo-1-pyridinyl)methyl]benzoate
CID 84570884
4-[(3-methyl-5-nitro-2-oxo-1-pyridinyl)methyl]benzoic acid
CID 84570725
3-methyl-5-nitro-1-[(4-propan-2-ylphenyl)methyl]pyridin-2-one
CID 84570882
ethyl 2-(3-methyl-5-nitro-2-oxo-1-pyridinyl)acetate
CID 84570724
4-O-[2-(3-nitrophenyl)ethyl] 1-O-propyl benzene-1,4-dicarboxylate
CID 91720637
3,5-dinitrobenzoyl chloride;propyl benzoate
CID 174221155
5-nitro-1-[(4-nitrophenyl)methyl]-2-oxopyridine-3-carboxamide
CID 36991794
1-[(2,6-dichlorophenyl)methyl]-3-methyl-5-nitropyridin-2-one
CID 84570353
butan-2-yl 2-(3-methyl-5-nitro-2-oxo-1-pyridinyl)acetate
CID 84570723
(1-benzyl-5-nitroindol-3-yl)methyl 4-methylbenzoate
CID 2727943
1-[(5-fluoro-2-methylphenyl)methyl]-3-methyl-5-nitropyridin-2-one
CID 99825240
propyl 4-[(2-chloro-5-nitrophenyl)methylideneamino]benzoate
CID 4504807

Frequently Asked Questions

What is the IUPAC name of propyl 4-[(3-methyl-5-nitro-2-oxo-1-pyridinyl)methyl]benzoate?
The IUPAC name of propyl 4-[(3-methyl-5-nitro-2-oxo-1-pyridinyl)methyl]benzoate (CID 84570885) is propyl 4-[(3-methyl-5-nitro-2-oxo-1-pyridinyl)methyl]benzoate.
What is the SMILES notation for propyl 4-[(3-methyl-5-nitro-2-oxo-1-pyridinyl)methyl]benzoate?
The canonical SMILES for propyl 4-[(3-methyl-5-nitro-2-oxo-1-pyridinyl)methyl]benzoate is CCCOC(=O)c1ccc(Cn2cc([N+](=O)[O-])cc(C)c2=O)cc1.
What is the InChIKey of propyl 4-[(3-methyl-5-nitro-2-oxo-1-pyridinyl)methyl]benzoate?
The InChIKey is OZEKJKQHTQMVKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O5/c1-3-8-24-17(21)14-6-4-13(5-7-14)10-18-11-15(19(22)23)9-12(2)16(18)20/h4-7,9,11H,3,8,10H2,1-2H3.
What are the key properties of propyl 4-[(3-methyl-5-nitro-2-oxo-1-pyridinyl)methyl]benzoate?
propyl 4-[(3-methyl-5-nitro-2-oxo-1-pyridinyl)methyl]benzoate has a molecular weight of 330.34 g/mol, XLogP of 2.68, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[(3-methyl-5-nitro-2-oxo-1-pyridinyl)methyl]benzoate is sourced from PubChem (CID 84570885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).