3-[(5-bromo-2-fluorophenyl)methyl]-7-nitro-1H-quinoxalin-2-one

C15H9BrFN3O3 — CID 23853066

IUPAC3-[(5-bromo-2-fluorophenyl)methyl]-7-nitro-1H-quinoxalin-2-one
SMILESO=c1[nH]c2cc([N+](=O)[O-])ccc2nc1Cc1cc(Br)ccc1F
InChIInChI=1S/C15H9BrFN3O3/c16-9-1-3-11(17)8(5-9)6-14-15(21)19-13-7-10(20(22)23)2-4-12(13)18-14/h1-5,7H,6H2,(H,19,21)
InChIKeyZMVGAFLVZVSYMN-UHFFFAOYSA-N
MW378.16 g/mol
LogP3.32
Rot. Bonds3

About 3-[(5-bromo-2-fluorophenyl)methyl]-7-nitro-1H-quinoxalin-2-one

3-[(5-bromo-2-fluorophenyl)methyl]-7-nitro-1H-quinoxalin-2-one (PubChem CID 23853066) has the molecular formula C15H9BrFN3O3 and a molecular weight of 378.16 g/mol. Its IUPAC name is 3-[(5-bromo-2-fluorophenyl)methyl]-7-nitro-1H-quinoxalin-2-one.

Molecular Properties

Compound Name3-[(5-bromo-2-fluorophenyl)methyl]-7-nitro-1H-quinoxalin-2-one
PubChem CID23853066
Molecular FormulaC15H9BrFN3O3
Molecular Weight378.16 g/mol
Exact Mass376.98
IUPAC Name3-[(5-bromo-2-fluorophenyl)methyl]-7-nitro-1H-quinoxalin-2-one
SMILESO=c1[nH]c2cc([N+](=O)[O-])ccc2nc1Cc1cc(Br)ccc1F
InChIInChI=1S/C15H9BrFN3O3/c16-9-1-3-11(17)8(5-9)6-14-15(21)19-13-7-10(20(22)23)2-4-12(13)18-14/h1-5,7H,6H2,(H,19,21)
InChIKeyZMVGAFLVZVSYMN-UHFFFAOYSA-N
XLogP3.32
TPSA88.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.16
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-[(5-bromo-2-fluorophenyl)methyl]-7-nitro-1H-quinoxalin-2-one?
The IUPAC name of 3-[(5-bromo-2-fluorophenyl)methyl]-7-nitro-1H-quinoxalin-2-one (CID 23853066) is 3-[(5-bromo-2-fluorophenyl)methyl]-7-nitro-1H-quinoxalin-2-one.
What is the SMILES notation for 3-[(5-bromo-2-fluorophenyl)methyl]-7-nitro-1H-quinoxalin-2-one?
The canonical SMILES for 3-[(5-bromo-2-fluorophenyl)methyl]-7-nitro-1H-quinoxalin-2-one is O=c1[nH]c2cc([N+](=O)[O-])ccc2nc1Cc1cc(Br)ccc1F.
What is the InChIKey of 3-[(5-bromo-2-fluorophenyl)methyl]-7-nitro-1H-quinoxalin-2-one?
The InChIKey is ZMVGAFLVZVSYMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrFN3O3/c16-9-1-3-11(17)8(5-9)6-14-15(21)19-13-7-10(20(22)23)2-4-12(13)18-14/h1-5,7H,6H2,(H,19,21).
What are the key properties of 3-[(5-bromo-2-fluorophenyl)methyl]-7-nitro-1H-quinoxalin-2-one?
3-[(5-bromo-2-fluorophenyl)methyl]-7-nitro-1H-quinoxalin-2-one has a molecular weight of 378.16 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-fluorophenyl)methyl]-7-nitro-1H-quinoxalin-2-one is sourced from PubChem (CID 23853066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).