5-bromo-4-(3-nitrophenoxy)-1H-pyrimidin-6-one

C10H6BrN3O4 — CID 114676310

IUPAC5-bromo-4-(3-nitrophenoxy)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(Oc2cccc([N+](=O)[O-])c2)c1Br
InChIInChI=1S/C10H6BrN3O4/c11-8-9(15)12-5-13-10(8)18-7-3-1-2-6(4-7)14(16)17/h1-5H,(H,12,13,15)
InChIKeySDRUUSZXOCLGEN-UHFFFAOYSA-N
MW312.08 g/mol
LogP2.23
Rot. Bonds3

About 5-bromo-4-(3-nitrophenoxy)-1H-pyrimidin-6-one

5-bromo-4-(3-nitrophenoxy)-1H-pyrimidin-6-one (PubChem CID 114676310) has the molecular formula C10H6BrN3O4 and a molecular weight of 312.08 g/mol. Its IUPAC name is 5-bromo-4-(3-nitrophenoxy)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-(3-nitrophenoxy)-1H-pyrimidin-6-one
PubChem CID114676310
Molecular FormulaC10H6BrN3O4
Molecular Weight312.08 g/mol
Exact Mass310.95
IUPAC Name5-bromo-4-(3-nitrophenoxy)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(Oc2cccc([N+](=O)[O-])c2)c1Br
InChIInChI=1S/C10H6BrN3O4/c11-8-9(15)12-5-13-10(8)18-7-3-1-2-6(4-7)14(16)17/h1-5H,(H,12,13,15)
InChIKeySDRUUSZXOCLGEN-UHFFFAOYSA-N
XLogP2.23
TPSA98.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.08
LogP ≤ 52.23
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'}

Analyze 5-bromo-4-(3-nitrophenoxy)-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-bromo-4-methyl-2-(3-nitrophenoxy)pyridine
CID 106877947
3-bromo-5-chloro-2-(3-nitrophenoxy)pyridine
CID 114837695
5-bromo-4-[3-(methylaminomethyl)phenoxy]-1H-pyrimidin-6-one
CID 106486617
3-bromo-2-hydroxy-4-(3-nitrophenoxy)-2H-furan-5-one
CID 53243843
2-bromo-4-(3-nitrophenoxy)pyrimidine
CID 133055918
2-methyl-5-(3-nitrophenoxy)pyridine
CID 59712225
2-bromo-5-(3-nitrophenoxy)-1,3,4-thiadiazole
CID 64624692
5-bromo-4-(4-bromo-2-methyl-6-nitrophenoxy)-1H-pyrimidin-6-one
CID 114676506
5-nitro-4-pyridin-3-yloxy-1H-pyrimidin-6-one
CID 22537481
2-chloro-5-methyl-4-(3-nitrophenoxy)pyrimidine
CID 79076239
1-(iodomethyl)-3-(3-nitrophenoxy)benzene
CID 166790575
[5-methyl-6-(3-nitrophenoxy)-3-pyridinyl]methanol
CID 80629220

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(3-nitrophenoxy)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-(3-nitrophenoxy)-1H-pyrimidin-6-one (CID 114676310) is 5-bromo-4-(3-nitrophenoxy)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-(3-nitrophenoxy)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-(3-nitrophenoxy)-1H-pyrimidin-6-one is O=c1[nH]cnc(Oc2cccc([N+](=O)[O-])c2)c1Br.
What is the InChIKey of 5-bromo-4-(3-nitrophenoxy)-1H-pyrimidin-6-one?
The InChIKey is SDRUUSZXOCLGEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrN3O4/c11-8-9(15)12-5-13-10(8)18-7-3-1-2-6(4-7)14(16)17/h1-5H,(H,12,13,15).
What are the key properties of 5-bromo-4-(3-nitrophenoxy)-1H-pyrimidin-6-one?
5-bromo-4-(3-nitrophenoxy)-1H-pyrimidin-6-one has a molecular weight of 312.08 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(3-nitrophenoxy)-1H-pyrimidin-6-one is sourced from PubChem (CID 114676310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).