5-bromo-4-hydroxy-2-(2-methyl-5-nitrophenyl)-1H-pyrimidin-6-one

C11H8BrN3O4 — CID 66286360

IUPAC5-bromo-4-hydroxy-2-(2-methyl-5-nitrophenyl)-1H-pyrimidin-6-one
SMILESCc1ccc([N+](=O)[O-])cc1-c1nc(O)c(Br)c(=O)[nH]1
InChIInChI=1S/C11H8BrN3O4/c1-5-2-3-6(15(18)19)4-7(5)9-13-10(16)8(12)11(17)14-9/h2-4H,1H3,(H2,13,14,16,17)
InChIKeyQEECPRFLEYFJNA-UHFFFAOYSA-N
MW326.11 g/mol
LogP2.12
Rot. Bonds2

About 5-bromo-4-hydroxy-2-(2-methyl-5-nitrophenyl)-1H-pyrimidin-6-one

5-bromo-4-hydroxy-2-(2-methyl-5-nitrophenyl)-1H-pyrimidin-6-one (PubChem CID 66286360) has the molecular formula C11H8BrN3O4 and a molecular weight of 326.11 g/mol. Its IUPAC name is 5-bromo-4-hydroxy-2-(2-methyl-5-nitrophenyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-hydroxy-2-(2-methyl-5-nitrophenyl)-1H-pyrimidin-6-one
PubChem CID66286360
Molecular FormulaC11H8BrN3O4
Molecular Weight326.11 g/mol
Exact Mass324.97
IUPAC Name5-bromo-4-hydroxy-2-(2-methyl-5-nitrophenyl)-1H-pyrimidin-6-one
SMILESCc1ccc([N+](=O)[O-])cc1-c1nc(O)c(Br)c(=O)[nH]1
InChIInChI=1S/C11H8BrN3O4/c1-5-2-3-6(15(18)19)4-7(5)9-13-10(16)8(12)11(17)14-9/h2-4H,1H3,(H2,13,14,16,17)
InChIKeyQEECPRFLEYFJNA-UHFFFAOYSA-N
XLogP2.12
TPSA109.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.11
LogP ≤ 52.12
H-Bond Donors ≤ 52
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 5-bromo-4-hydroxy-2-(2-methyl-5-nitrophenyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-hydroxy-2-(2-methyl-5-nitrophenyl)-1H-pyrimidin-6-one (CID 66286360) is 5-bromo-4-hydroxy-2-(2-methyl-5-nitrophenyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-hydroxy-2-(2-methyl-5-nitrophenyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-hydroxy-2-(2-methyl-5-nitrophenyl)-1H-pyrimidin-6-one is Cc1ccc([N+](=O)[O-])cc1-c1nc(O)c(Br)c(=O)[nH]1.
What is the InChIKey of 5-bromo-4-hydroxy-2-(2-methyl-5-nitrophenyl)-1H-pyrimidin-6-one?
The InChIKey is QEECPRFLEYFJNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrN3O4/c1-5-2-3-6(15(18)19)4-7(5)9-13-10(16)8(12)11(17)14-9/h2-4H,1H3,(H2,13,14,16,17).
What are the key properties of 5-bromo-4-hydroxy-2-(2-methyl-5-nitrophenyl)-1H-pyrimidin-6-one?
5-bromo-4-hydroxy-2-(2-methyl-5-nitrophenyl)-1H-pyrimidin-6-one has a molecular weight of 326.11 g/mol, XLogP of 2.12, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-hydroxy-2-(2-methyl-5-nitrophenyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 66286360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).