4-(4-methylphenoxy)-5-nitro-1H-pyrimidin-6-one

C11H9N3O4 — CID 22537412

IUPAC4-(4-methylphenoxy)-5-nitro-1H-pyrimidin-6-one
SMILESCc1ccc(Oc2nc[nH]c(=O)c2[N+](=O)[O-])cc1
InChIInChI=1S/C11H9N3O4/c1-7-2-4-8(5-3-7)18-11-9(14(16)17)10(15)12-6-13-11/h2-6H,1H3,(H,12,13,15)
InChIKeyKYBFZMIGQMLDGV-UHFFFAOYSA-N
MW247.21 g/mol
LogP1.78
Rot. Bonds3

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

4-(4-methylphenoxy)-5-nitro-1H-pyrimidin-6-one (PubChem CID 22537412) has the molecular formula C11H9N3O4 and a molecular weight of 247.21 g/mol. Its IUPAC name is 4-(4-methylphenoxy)-5-nitro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(4-methylphenoxy)-5-nitro-1H-pyrimidin-6-one
PubChem CID22537412
Molecular FormulaC11H9N3O4
Molecular Weight247.21 g/mol
Exact Mass247.06
IUPAC Name4-(4-methylphenoxy)-5-nitro-1H-pyrimidin-6-one
SMILESCc1ccc(Oc2nc[nH]c(=O)c2[N+](=O)[O-])cc1
InChIInChI=1S/C11H9N3O4/c1-7-2-4-8(5-3-7)18-11-9(14(16)17)10(15)12-6-13-11/h2-6H,1H3,(H,12,13,15)
InChIKeyKYBFZMIGQMLDGV-UHFFFAOYSA-N
XLogP1.78
TPSA98.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.21
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4-methylphenoxy)-5-nitro-1H-pyrimidin-6-one?
The IUPAC name of 4-(4-methylphenoxy)-5-nitro-1H-pyrimidin-6-one (CID 22537412) is 4-(4-methylphenoxy)-5-nitro-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(4-methylphenoxy)-5-nitro-1H-pyrimidin-6-one?
The canonical SMILES for 4-(4-methylphenoxy)-5-nitro-1H-pyrimidin-6-one is Cc1ccc(Oc2nc[nH]c(=O)c2[N+](=O)[O-])cc1.
What is the InChIKey of 4-(4-methylphenoxy)-5-nitro-1H-pyrimidin-6-one?
The InChIKey is KYBFZMIGQMLDGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O4/c1-7-2-4-8(5-3-7)18-11-9(14(16)17)10(15)12-6-13-11/h2-6H,1H3,(H,12,13,15).
What are the key properties of 4-(4-methylphenoxy)-5-nitro-1H-pyrimidin-6-one?
4-(4-methylphenoxy)-5-nitro-1H-pyrimidin-6-one has a molecular weight of 247.21 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenoxy)-5-nitro-1H-pyrimidin-6-one is sourced from PubChem (CID 22537412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).