methyl 5-nitro-2-(2-phenylpyrimidin-5-yl)oxybenzoate

C18H13N3O5 — CID 39009082

IUPACmethyl 5-nitro-2-(2-phenylpyrimidin-5-yl)oxybenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])ccc1Oc1cnc(-c2ccccc2)nc1
InChIInChI=1S/C18H13N3O5/c1-25-18(22)15-9-13(21(23)24)7-8-16(15)26-14-10-19-17(20-11-14)12-5-3-2-4-6-12/h2-11H,1H3
InChIKeyXAJFGVATZMLBJY-UHFFFAOYSA-N
MW351.32 g/mol
LogP3.63
Rot. Bonds5

About methyl 5-nitro-2-(2-phenylpyrimidin-5-yl)oxybenzoate

methyl 5-nitro-2-(2-phenylpyrimidin-5-yl)oxybenzoate (PubChem CID 39009082) has the molecular formula C18H13N3O5 and a molecular weight of 351.32 g/mol. Its IUPAC name is methyl 5-nitro-2-(2-phenylpyrimidin-5-yl)oxybenzoate.

Molecular Properties

Compound Namemethyl 5-nitro-2-(2-phenylpyrimidin-5-yl)oxybenzoate
PubChem CID39009082
Molecular FormulaC18H13N3O5
Molecular Weight351.32 g/mol
Exact Mass351.09
IUPAC Namemethyl 5-nitro-2-(2-phenylpyrimidin-5-yl)oxybenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])ccc1Oc1cnc(-c2ccccc2)nc1
InChIInChI=1S/C18H13N3O5/c1-25-18(22)15-9-13(21(23)24)7-8-16(15)26-14-10-19-17(20-11-14)12-5-3-2-4-6-12/h2-11H,1H3
InChIKeyXAJFGVATZMLBJY-UHFFFAOYSA-N
XLogP3.63
TPSA104.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.32
LogP ≤ 53.63
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

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N-(5-bromo-2-pyridinyl)-5-nitro-2-phenoxybenzamide
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methyl 2-[bis(2-fluorophenyl)methoxy]-5-nitrobenzoate
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Frequently Asked Questions

What is the IUPAC name of methyl 5-nitro-2-(2-phenylpyrimidin-5-yl)oxybenzoate?
The IUPAC name of methyl 5-nitro-2-(2-phenylpyrimidin-5-yl)oxybenzoate (CID 39009082) is methyl 5-nitro-2-(2-phenylpyrimidin-5-yl)oxybenzoate.
What is the SMILES notation for methyl 5-nitro-2-(2-phenylpyrimidin-5-yl)oxybenzoate?
The canonical SMILES for methyl 5-nitro-2-(2-phenylpyrimidin-5-yl)oxybenzoate is COC(=O)c1cc([N+](=O)[O-])ccc1Oc1cnc(-c2ccccc2)nc1.
What is the InChIKey of methyl 5-nitro-2-(2-phenylpyrimidin-5-yl)oxybenzoate?
The InChIKey is XAJFGVATZMLBJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O5/c1-25-18(22)15-9-13(21(23)24)7-8-16(15)26-14-10-19-17(20-11-14)12-5-3-2-4-6-12/h2-11H,1H3.
What are the key properties of methyl 5-nitro-2-(2-phenylpyrimidin-5-yl)oxybenzoate?
methyl 5-nitro-2-(2-phenylpyrimidin-5-yl)oxybenzoate has a molecular weight of 351.32 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-nitro-2-(2-phenylpyrimidin-5-yl)oxybenzoate is sourced from PubChem (CID 39009082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).