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

C15H10FN3O3 — CID 5053769

IUPAC3-[(3-fluorophenyl)methyl]-7-nitro-1H-quinoxalin-2-one
SMILESO=c1[nH]c2cc([N+](=O)[O-])ccc2nc1Cc1cccc(F)c1
InChIInChI=1S/C15H10FN3O3/c16-10-3-1-2-9(6-10)7-14-15(20)18-13-8-11(19(21)22)4-5-12(13)17-14/h1-6,8H,7H2,(H,18,20)
InChIKeyPJGSLFQUNDOREM-UHFFFAOYSA-N
MW299.26 g/mol
LogP2.56
Rot. Bonds3

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

3-[(3-fluorophenyl)methyl]-7-nitro-1H-quinoxalin-2-one (PubChem CID 5053769) has the molecular formula C15H10FN3O3 and a molecular weight of 299.26 g/mol. Its IUPAC name is 3-[(3-fluorophenyl)methyl]-7-nitro-1H-quinoxalin-2-one.

Molecular Properties

Compound Name3-[(3-fluorophenyl)methyl]-7-nitro-1H-quinoxalin-2-one
PubChem CID5053769
Molecular FormulaC15H10FN3O3
Molecular Weight299.26 g/mol
Exact Mass299.07
IUPAC Name3-[(3-fluorophenyl)methyl]-7-nitro-1H-quinoxalin-2-one
SMILESO=c1[nH]c2cc([N+](=O)[O-])ccc2nc1Cc1cccc(F)c1
InChIInChI=1S/C15H10FN3O3/c16-10-3-1-2-9(6-10)7-14-15(20)18-13-8-11(19(21)22)4-5-12(13)17-14/h1-6,8H,7H2,(H,18,20)
InChIKeyPJGSLFQUNDOREM-UHFFFAOYSA-N
XLogP2.56
TPSA88.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.26
LogP ≤ 52.56
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-[(3-fluorophenyl)methyl]-7-nitro-1H-quinoxalin-2-one?
The IUPAC name of 3-[(3-fluorophenyl)methyl]-7-nitro-1H-quinoxalin-2-one (CID 5053769) is 3-[(3-fluorophenyl)methyl]-7-nitro-1H-quinoxalin-2-one.
What is the SMILES notation for 3-[(3-fluorophenyl)methyl]-7-nitro-1H-quinoxalin-2-one?
The canonical SMILES for 3-[(3-fluorophenyl)methyl]-7-nitro-1H-quinoxalin-2-one is O=c1[nH]c2cc([N+](=O)[O-])ccc2nc1Cc1cccc(F)c1.
What is the InChIKey of 3-[(3-fluorophenyl)methyl]-7-nitro-1H-quinoxalin-2-one?
The InChIKey is PJGSLFQUNDOREM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10FN3O3/c16-10-3-1-2-9(6-10)7-14-15(20)18-13-8-11(19(21)22)4-5-12(13)17-14/h1-6,8H,7H2,(H,18,20).
What are the key properties of 3-[(3-fluorophenyl)methyl]-7-nitro-1H-quinoxalin-2-one?
3-[(3-fluorophenyl)methyl]-7-nitro-1H-quinoxalin-2-one has a molecular weight of 299.26 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluorophenyl)methyl]-7-nitro-1H-quinoxalin-2-one is sourced from PubChem (CID 5053769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).