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

C11H7BrFN3O3 — CID 66311067

IUPAC5-bromo-3-[(5-fluoro-2-nitrophenyl)methyl]pyrimidin-4-one
SMILESO=c1c(Br)cncn1Cc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H7BrFN3O3/c12-9-4-14-6-15(11(9)17)5-7-3-8(13)1-2-10(7)16(18)19/h1-4,6H,5H2
InChIKeySUKHPWLHTFJSGX-UHFFFAOYSA-N
MW328.10 g/mol
LogP2.10
Rot. Bonds3

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

5-bromo-3-[(5-fluoro-2-nitrophenyl)methyl]pyrimidin-4-one (PubChem CID 66311067) has the molecular formula C11H7BrFN3O3 and a molecular weight of 328.10 g/mol. Its IUPAC name is 5-bromo-3-[(5-fluoro-2-nitrophenyl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-[(5-fluoro-2-nitrophenyl)methyl]pyrimidin-4-one
PubChem CID66311067
Molecular FormulaC11H7BrFN3O3
Molecular Weight328.10 g/mol
Exact Mass326.97
IUPAC Name5-bromo-3-[(5-fluoro-2-nitrophenyl)methyl]pyrimidin-4-one
SMILESO=c1c(Br)cncn1Cc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H7BrFN3O3/c12-9-4-14-6-15(11(9)17)5-7-3-8(13)1-2-10(7)16(18)19/h1-4,6H,5H2
InChIKeySUKHPWLHTFJSGX-UHFFFAOYSA-N
XLogP2.10
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.10
LogP ≤ 52.10
H-Bond Donors ≤ 50
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-3-[(5-fluoro-2-nitrophenyl)methyl]pyrimidin-4-one?
The IUPAC name of 5-bromo-3-[(5-fluoro-2-nitrophenyl)methyl]pyrimidin-4-one (CID 66311067) is 5-bromo-3-[(5-fluoro-2-nitrophenyl)methyl]pyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-[(5-fluoro-2-nitrophenyl)methyl]pyrimidin-4-one?
The canonical SMILES for 5-bromo-3-[(5-fluoro-2-nitrophenyl)methyl]pyrimidin-4-one is O=c1c(Br)cncn1Cc1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of 5-bromo-3-[(5-fluoro-2-nitrophenyl)methyl]pyrimidin-4-one?
The InChIKey is SUKHPWLHTFJSGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrFN3O3/c12-9-4-14-6-15(11(9)17)5-7-3-8(13)1-2-10(7)16(18)19/h1-4,6H,5H2.
What are the key properties of 5-bromo-3-[(5-fluoro-2-nitrophenyl)methyl]pyrimidin-4-one?
5-bromo-3-[(5-fluoro-2-nitrophenyl)methyl]pyrimidin-4-one has a molecular weight of 328.10 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[(5-fluoro-2-nitrophenyl)methyl]pyrimidin-4-one is sourced from PubChem (CID 66311067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).