5-bromo-4-(4-methoxy-2-nitrophenoxy)-1H-pyrimidin-6-one

C11H8BrN3O5 — CID 114676323

IUPAC5-bromo-4-(4-methoxy-2-nitrophenoxy)-1H-pyrimidin-6-one
SMILESCOc1ccc(Oc2nc[nH]c(=O)c2Br)c([N+](=O)[O-])c1
InChIInChI=1S/C11H8BrN3O5/c1-19-6-2-3-8(7(4-6)15(17)18)20-11-9(12)10(16)13-5-14-11/h2-5H,1H3,(H,13,14,16)
InChIKeyZSWNSEVEWGGESX-UHFFFAOYSA-N
MW342.11 g/mol
LogP2.24
Rot. Bonds4

About 5-bromo-4-(4-methoxy-2-nitrophenoxy)-1H-pyrimidin-6-one

5-bromo-4-(4-methoxy-2-nitrophenoxy)-1H-pyrimidin-6-one (PubChem CID 114676323) has the molecular formula C11H8BrN3O5 and a molecular weight of 342.11 g/mol. Its IUPAC name is 5-bromo-4-(4-methoxy-2-nitrophenoxy)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-(4-methoxy-2-nitrophenoxy)-1H-pyrimidin-6-one
PubChem CID114676323
Molecular FormulaC11H8BrN3O5
Molecular Weight342.11 g/mol
Exact Mass340.96
IUPAC Name5-bromo-4-(4-methoxy-2-nitrophenoxy)-1H-pyrimidin-6-one
SMILESCOc1ccc(Oc2nc[nH]c(=O)c2Br)c([N+](=O)[O-])c1
InChIInChI=1S/C11H8BrN3O5/c1-19-6-2-3-8(7(4-6)15(17)18)20-11-9(12)10(16)13-5-14-11/h2-5H,1H3,(H,13,14,16)
InChIKeyZSWNSEVEWGGESX-UHFFFAOYSA-N
XLogP2.24
TPSA107.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.11
LogP ≤ 52.24
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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Related Compounds

5-bromo-4-(4-bromo-5-fluoro-2-nitrophenoxy)-1H-pyrimidin-6-one
CID 103483958
5-bromo-3-chloro-2-(4-methoxy-2-nitrophenoxy)pyridine
CID 103583671
1-(4-bromo-2-nitrophenoxy)-4-methoxy-2-nitrobenzene
CID 55502713
5-bromo-4-(4-bromo-2-methyl-6-nitrophenoxy)-1H-pyrimidin-6-one
CID 114676506
5-bromo-4-(3-nitrophenoxy)-1H-pyrimidin-6-one
CID 114676310
4-(4-methoxy-2-nitrophenoxy)aniline
CID 54908814
4-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)oxy]-3-methoxybenzoic acid
CID 114585615
3-chloro-4-(4-methoxy-2-nitrophenoxy)-1,2,5-thiadiazole
CID 60726071
5-chloro-4-(4,5-dichloro-2-nitrophenoxy)-1H-pyrimidin-6-one
CID 107501326
4-[4-(aminomethyl)-2-methoxyphenoxy]-5-bromo-1H-pyrimidin-6-one
CID 114585934
3,6-dichloro-5-(4-methoxy-2-nitrophenoxy)-1,2,4-triazine
CID 81037104
5-chloro-4-(4-methoxy-2-nitrophenoxy)pyrimidin-2-amine
CID 80870955

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(4-methoxy-2-nitrophenoxy)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-(4-methoxy-2-nitrophenoxy)-1H-pyrimidin-6-one (CID 114676323) is 5-bromo-4-(4-methoxy-2-nitrophenoxy)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-(4-methoxy-2-nitrophenoxy)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-(4-methoxy-2-nitrophenoxy)-1H-pyrimidin-6-one is COc1ccc(Oc2nc[nH]c(=O)c2Br)c([N+](=O)[O-])c1.
What is the InChIKey of 5-bromo-4-(4-methoxy-2-nitrophenoxy)-1H-pyrimidin-6-one?
The InChIKey is ZSWNSEVEWGGESX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrN3O5/c1-19-6-2-3-8(7(4-6)15(17)18)20-11-9(12)10(16)13-5-14-11/h2-5H,1H3,(H,13,14,16).
What are the key properties of 5-bromo-4-(4-methoxy-2-nitrophenoxy)-1H-pyrimidin-6-one?
5-bromo-4-(4-methoxy-2-nitrophenoxy)-1H-pyrimidin-6-one has a molecular weight of 342.11 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(4-methoxy-2-nitrophenoxy)-1H-pyrimidin-6-one is sourced from PubChem (CID 114676323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).