4-(2-methoxyphenoxy)-5-nitro-1H-pyrimidin-6-one

C11H9N3O5 — CID 22537518

IUPAC4-(2-methoxyphenoxy)-5-nitro-1H-pyrimidin-6-one
SMILESCOc1ccccc1Oc1nc[nH]c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C11H9N3O5/c1-18-7-4-2-3-5-8(7)19-11-9(14(16)17)10(15)12-6-13-11/h2-6H,1H3,(H,12,13,15)
InChIKeyVKEFVERAGPTZRH-UHFFFAOYSA-N
MW263.21 g/mol
LogP1.48
Rot. Bonds4

About 4-(2-methoxyphenoxy)-5-nitro-1H-pyrimidin-6-one

4-(2-methoxyphenoxy)-5-nitro-1H-pyrimidin-6-one (PubChem CID 22537518) has the molecular formula C11H9N3O5 and a molecular weight of 263.21 g/mol. Its IUPAC name is 4-(2-methoxyphenoxy)-5-nitro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(2-methoxyphenoxy)-5-nitro-1H-pyrimidin-6-one
PubChem CID22537518
Molecular FormulaC11H9N3O5
Molecular Weight263.21 g/mol
Exact Mass263.05
IUPAC Name4-(2-methoxyphenoxy)-5-nitro-1H-pyrimidin-6-one
SMILESCOc1ccccc1Oc1nc[nH]c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C11H9N3O5/c1-18-7-4-2-3-5-8(7)19-11-9(14(16)17)10(15)12-6-13-11/h2-6H,1H3,(H,12,13,15)
InChIKeyVKEFVERAGPTZRH-UHFFFAOYSA-N
XLogP1.48
TPSA107.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.21
LogP ≤ 51.48
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyphenoxy)-5-nitro-1H-pyrimidin-6-one?
The IUPAC name of 4-(2-methoxyphenoxy)-5-nitro-1H-pyrimidin-6-one (CID 22537518) is 4-(2-methoxyphenoxy)-5-nitro-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(2-methoxyphenoxy)-5-nitro-1H-pyrimidin-6-one?
The canonical SMILES for 4-(2-methoxyphenoxy)-5-nitro-1H-pyrimidin-6-one is COc1ccccc1Oc1nc[nH]c(=O)c1[N+](=O)[O-].
What is the InChIKey of 4-(2-methoxyphenoxy)-5-nitro-1H-pyrimidin-6-one?
The InChIKey is VKEFVERAGPTZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O5/c1-18-7-4-2-3-5-8(7)19-11-9(14(16)17)10(15)12-6-13-11/h2-6H,1H3,(H,12,13,15).
What are the key properties of 4-(2-methoxyphenoxy)-5-nitro-1H-pyrimidin-6-one?
4-(2-methoxyphenoxy)-5-nitro-1H-pyrimidin-6-one has a molecular weight of 263.21 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyphenoxy)-5-nitro-1H-pyrimidin-6-one is sourced from PubChem (CID 22537518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).