5-bromo-3-[2-(3-nitrophenyl)-2-oxoethyl]pyrimidin-4-one

C12H8BrN3O4 — CID 66310403

IUPAC5-bromo-3-[2-(3-nitrophenyl)-2-oxoethyl]pyrimidin-4-one
SMILESO=C(Cn1cncc(Br)c1=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H8BrN3O4/c13-10-5-14-7-15(12(10)18)6-11(17)8-2-1-3-9(4-8)16(19)20/h1-5,7H,6H2
InChIKeyUWYWBYARRPNOEL-UHFFFAOYSA-N
MW338.12 g/mol
LogP1.80
Rot. Bonds4

About 5-bromo-3-[2-(3-nitrophenyl)-2-oxoethyl]pyrimidin-4-one

5-bromo-3-[2-(3-nitrophenyl)-2-oxoethyl]pyrimidin-4-one (PubChem CID 66310403) has the molecular formula C12H8BrN3O4 and a molecular weight of 338.12 g/mol. Its IUPAC name is 5-bromo-3-[2-(3-nitrophenyl)-2-oxoethyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-[2-(3-nitrophenyl)-2-oxoethyl]pyrimidin-4-one
PubChem CID66310403
Molecular FormulaC12H8BrN3O4
Molecular Weight338.12 g/mol
Exact Mass336.97
IUPAC Name5-bromo-3-[2-(3-nitrophenyl)-2-oxoethyl]pyrimidin-4-one
SMILESO=C(Cn1cncc(Br)c1=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H8BrN3O4/c13-10-5-14-7-15(12(10)18)6-11(17)8-2-1-3-9(4-8)16(19)20/h1-5,7H,6H2
InChIKeyUWYWBYARRPNOEL-UHFFFAOYSA-N
XLogP1.80
TPSA95.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.12
LogP ≤ 51.80
H-Bond Donors ≤ 50
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

3-[2-(3-bromophenyl)-2-oxoethyl]-6-nitroquinazolin-4-one
CID 7265631
5-bromo-3-[2-(4-ethylphenyl)-2-oxoethyl]pyrimidin-4-one
CID 66310626
1-[2-(3-nitrophenyl)-2-oxoethyl]pyridin-4-one
CID 62879502
1-(3-nitrophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
CID 62023816
1-[2-(3-nitrophenyl)-2-oxoethyl]-3-propylimidazol-2-one
CID 80579322
1-[2-(3-nitrophenyl)-2-oxoethyl]imidazole-4,5-dicarbonitrile
CID 115944797
1-[2-(3-nitrophenyl)-2-oxoethyl]-3-propan-2-ylimidazol-2-one
CID 80580193
azane;2-bromo-1-(3-nitrophenyl)ethanone
CID 162313108
1-(3-nitrophenyl)-2-pyrrolidin-1-ylethanone
CID 43219354
6-methoxy-2-[2-(3-nitrophenyl)-2-oxoethyl]pyridazin-3-one
CID 105061887
2-chloro-1-(3-nitrophenyl)ethanone
CID 7437
5-bromo-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]pyrimidin-4-one
CID 66310833

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[2-(3-nitrophenyl)-2-oxoethyl]pyrimidin-4-one?
The IUPAC name of 5-bromo-3-[2-(3-nitrophenyl)-2-oxoethyl]pyrimidin-4-one (CID 66310403) is 5-bromo-3-[2-(3-nitrophenyl)-2-oxoethyl]pyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-[2-(3-nitrophenyl)-2-oxoethyl]pyrimidin-4-one?
The canonical SMILES for 5-bromo-3-[2-(3-nitrophenyl)-2-oxoethyl]pyrimidin-4-one is O=C(Cn1cncc(Br)c1=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 5-bromo-3-[2-(3-nitrophenyl)-2-oxoethyl]pyrimidin-4-one?
The InChIKey is UWYWBYARRPNOEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrN3O4/c13-10-5-14-7-15(12(10)18)6-11(17)8-2-1-3-9(4-8)16(19)20/h1-5,7H,6H2.
What are the key properties of 5-bromo-3-[2-(3-nitrophenyl)-2-oxoethyl]pyrimidin-4-one?
5-bromo-3-[2-(3-nitrophenyl)-2-oxoethyl]pyrimidin-4-one has a molecular weight of 338.12 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[2-(3-nitrophenyl)-2-oxoethyl]pyrimidin-4-one is sourced from PubChem (CID 66310403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).