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

C15H14N2O5 — CID 71972031

IUPACmethyl 4-[2-(3-nitro-2-oxo-1-pyridinyl)ethyl]benzoate
SMILESCOC(=O)c1ccc(CCn2cccc([N+](=O)[O-])c2=O)cc1
InChIInChI=1S/C15H14N2O5/c1-22-15(19)12-6-4-11(5-7-12)8-10-16-9-2-3-13(14(16)18)17(20)21/h2-7,9H,8,10H2,1H3
InChIKeyIATLMXZAOPQLNR-UHFFFAOYSA-N
MW302.29 g/mol
LogP1.79
Rot. Bonds5

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

methyl 4-[2-(3-nitro-2-oxo-1-pyridinyl)ethyl]benzoate (PubChem CID 71972031) has the molecular formula C15H14N2O5 and a molecular weight of 302.29 g/mol. Its IUPAC name is methyl 4-[2-(3-nitro-2-oxo-1-pyridinyl)ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(3-nitro-2-oxo-1-pyridinyl)ethyl]benzoate
PubChem CID71972031
Molecular FormulaC15H14N2O5
Molecular Weight302.29 g/mol
Exact Mass302.09
IUPAC Namemethyl 4-[2-(3-nitro-2-oxo-1-pyridinyl)ethyl]benzoate
SMILESCOC(=O)c1ccc(CCn2cccc([N+](=O)[O-])c2=O)cc1
InChIInChI=1S/C15H14N2O5/c1-22-15(19)12-6-4-11(5-7-12)8-10-16-9-2-3-13(14(16)18)17(20)21/h2-7,9H,8,10H2,1H3
InChIKeyIATLMXZAOPQLNR-UHFFFAOYSA-N
XLogP1.79
TPSA91.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 51.79
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

methyl 4-chloro-3-[(3-nitro-2-oxo-1-pyridinyl)methyl]benzoate
CID 75519039
1-(2-methoxyethyl)-3-nitropyridin-2-one
CID 89012682
methyl 4-[[2-(2-nitrophenyl)sulfanylacetyl]oxymethyl]benzoate
CID 7992365
methyl 3-methyl-5-[(3-nitro-2-oxo-1-pyridinyl)methyl]furan-2-carboxylate
CID 71976905
methyl 2-ethyl-4-(3-nitro-2-oxo-1-pyridinyl)but-2-enoate
CID 77101395
methyl 1-[2-(4-methoxyphenyl)ethyl]-5-nitro-2-oxoquinoline-3-carboxylate
CID 142731603
1-[2-(furan-2-yl)-2-oxoethyl]-3-nitropyridin-2-one
CID 62101804
methyl 3-nitro-4-(2-phenylethoxy)benzoate
CID 51289560
1-(2-methylpropyl)-3-nitropyridin-2-one
CID 90225152
methyl 4-[(2-oxo-1-pyridinyl)methyl]benzoate
CID 28833817
methyl 4-[3-(4-methoxycarbonylphenyl)propyl]benzoate
CID 4063050
methyl 1-[2-(2,3-difluorophenyl)ethyl]-5-nitro-6-oxopyridine-3-carboxylate
CID 75503023

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(3-nitro-2-oxo-1-pyridinyl)ethyl]benzoate?
The IUPAC name of methyl 4-[2-(3-nitro-2-oxo-1-pyridinyl)ethyl]benzoate (CID 71972031) is methyl 4-[2-(3-nitro-2-oxo-1-pyridinyl)ethyl]benzoate.
What is the SMILES notation for methyl 4-[2-(3-nitro-2-oxo-1-pyridinyl)ethyl]benzoate?
The canonical SMILES for methyl 4-[2-(3-nitro-2-oxo-1-pyridinyl)ethyl]benzoate is COC(=O)c1ccc(CCn2cccc([N+](=O)[O-])c2=O)cc1.
What is the InChIKey of methyl 4-[2-(3-nitro-2-oxo-1-pyridinyl)ethyl]benzoate?
The InChIKey is IATLMXZAOPQLNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O5/c1-22-15(19)12-6-4-11(5-7-12)8-10-16-9-2-3-13(14(16)18)17(20)21/h2-7,9H,8,10H2,1H3.
What are the key properties of methyl 4-[2-(3-nitro-2-oxo-1-pyridinyl)ethyl]benzoate?
methyl 4-[2-(3-nitro-2-oxo-1-pyridinyl)ethyl]benzoate has a molecular weight of 302.29 g/mol, XLogP of 1.79, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(3-nitro-2-oxo-1-pyridinyl)ethyl]benzoate is sourced from PubChem (CID 71972031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).