ethyl 4-(5-nitropyrimidin-2-yl)oxybenzoate

C13H11N3O5 — CID 65019585

IUPACethyl 4-(5-nitropyrimidin-2-yl)oxybenzoate
SMILESCCOC(=O)c1ccc(Oc2ncc([N+](=O)[O-])cn2)cc1
InChIInChI=1S/C13H11N3O5/c1-2-20-12(17)9-3-5-11(6-4-9)21-13-14-7-10(8-15-13)16(18)19/h3-8H,2H2,1H3
InChIKeyHVLCADDHVWDWTG-UHFFFAOYSA-N
MW289.25 g/mol
LogP2.35
Rot. Bonds5

About ethyl 4-(5-nitropyrimidin-2-yl)oxybenzoate

ethyl 4-(5-nitropyrimidin-2-yl)oxybenzoate (PubChem CID 65019585) has the molecular formula C13H11N3O5 and a molecular weight of 289.25 g/mol. Its IUPAC name is ethyl 4-(5-nitropyrimidin-2-yl)oxybenzoate.

Molecular Properties

Compound Nameethyl 4-(5-nitropyrimidin-2-yl)oxybenzoate
PubChem CID65019585
Molecular FormulaC13H11N3O5
Molecular Weight289.25 g/mol
Exact Mass289.07
IUPAC Nameethyl 4-(5-nitropyrimidin-2-yl)oxybenzoate
SMILESCCOC(=O)c1ccc(Oc2ncc([N+](=O)[O-])cn2)cc1
InChIInChI=1S/C13H11N3O5/c1-2-20-12(17)9-3-5-11(6-4-9)21-13-14-7-10(8-15-13)16(18)19/h3-8H,2H2,1H3
InChIKeyHVLCADDHVWDWTG-UHFFFAOYSA-N
XLogP2.35
TPSA104.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(5-nitropyrimidin-2-yl)oxyaniline
CID 61147692
2-(3-ethoxy-4-methylphenoxy)-5-nitropyrimidine
CID 67236723
ethyl 4-[2-(4-nitrophenyl)ethenyl]benzoate
CID 619973
ethyl 2-methyl-5-(4-nitrophenoxy)pyridine-4-carboxylate
CID 157036923
ethyl 4-methyl-3-(5-nitro-2-pyridinyl)benzoate
CID 66552353
ethyl 4-[2-(N-methyl-4-nitroanilino)-2-oxoethoxy]benzoate
CID 42156725
(4-nitrophenyl) 4-ethoxycarbonyloxybenzoate
CID 139788596
ethyl 4-(hydroxyamino)benzoate;ethyl 4-nitrobenzoate;methane
CID 159079628
ethyl 4-[4-(4-nitrophenoxy)butanoylamino]benzoate
CID 142721835
ethyl 4-[[4-(diethylamino)-6-(4-ethoxycarbonylphenoxy)-1,3,5-triazin-2-yl]oxy]benzoate
CID 23265613
ethyl 4-[(4-nitrobenzoyl)amino]benzoate
CID 744546
diethyl 2-(5-nitropyrimidin-2-yl)propanedioate
CID 104573499

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(5-nitropyrimidin-2-yl)oxybenzoate?
The IUPAC name of ethyl 4-(5-nitropyrimidin-2-yl)oxybenzoate (CID 65019585) is ethyl 4-(5-nitropyrimidin-2-yl)oxybenzoate.
What is the SMILES notation for ethyl 4-(5-nitropyrimidin-2-yl)oxybenzoate?
The canonical SMILES for ethyl 4-(5-nitropyrimidin-2-yl)oxybenzoate is CCOC(=O)c1ccc(Oc2ncc([N+](=O)[O-])cn2)cc1.
What is the InChIKey of ethyl 4-(5-nitropyrimidin-2-yl)oxybenzoate?
The InChIKey is HVLCADDHVWDWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O5/c1-2-20-12(17)9-3-5-11(6-4-9)21-13-14-7-10(8-15-13)16(18)19/h3-8H,2H2,1H3.
What are the key properties of ethyl 4-(5-nitropyrimidin-2-yl)oxybenzoate?
ethyl 4-(5-nitropyrimidin-2-yl)oxybenzoate has a molecular weight of 289.25 g/mol, XLogP of 2.35, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(5-nitropyrimidin-2-yl)oxybenzoate is sourced from PubChem (CID 65019585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).