6-chloro-3-[2-(4-fluorophenyl)-2-hydroxyethenyl]-8-nitro-1H-quinoxalin-2-one

C16H9ClFN3O4 — CID 3937790

IUPAC6-chloro-3-[2-(4-fluorophenyl)-2-hydroxyethenyl]-8-nitro-1H-quinoxalin-2-one
SMILESO=c1[nH]c2c([N+](=O)[O-])cc(Cl)cc2nc1C=C(O)c1ccc(F)cc1
InChIInChI=1S/C16H9ClFN3O4/c17-9-5-11-15(13(6-9)21(24)25)20-16(23)12(19-11)7-14(22)8-1-3-10(18)4-2-8/h1-7,22H,(H,20,23)
InChIKeyVOOHTZFHPXUWSE-UHFFFAOYSA-N
MW361.72 g/mol
LogP3.68
Rot. Bonds3

About 6-chloro-3-[2-(4-fluorophenyl)-2-hydroxyethenyl]-8-nitro-1H-quinoxalin-2-one

6-chloro-3-[2-(4-fluorophenyl)-2-hydroxyethenyl]-8-nitro-1H-quinoxalin-2-one (PubChem CID 3937790) has the molecular formula C16H9ClFN3O4 and a molecular weight of 361.72 g/mol. Its IUPAC name is 6-chloro-3-[2-(4-fluorophenyl)-2-hydroxyethenyl]-8-nitro-1H-quinoxalin-2-one.

Molecular Properties

Compound Name6-chloro-3-[2-(4-fluorophenyl)-2-hydroxyethenyl]-8-nitro-1H-quinoxalin-2-one
PubChem CID3937790
Molecular FormulaC16H9ClFN3O4
Molecular Weight361.72 g/mol
Exact Mass361.03
IUPAC Name6-chloro-3-[2-(4-fluorophenyl)-2-hydroxyethenyl]-8-nitro-1H-quinoxalin-2-one
SMILESO=c1[nH]c2c([N+](=O)[O-])cc(Cl)cc2nc1C=C(O)c1ccc(F)cc1
InChIInChI=1S/C16H9ClFN3O4/c17-9-5-11-15(13(6-9)21(24)25)20-16(23)12(19-11)7-14(22)8-1-3-10(18)4-2-8/h1-7,22H,(H,20,23)
InChIKeyVOOHTZFHPXUWSE-UHFFFAOYSA-N
XLogP3.68
TPSA109.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.72
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 6-chloro-3-[2-(4-fluorophenyl)-2-hydroxyethenyl]-8-nitro-1H-quinoxalin-2-one?
The IUPAC name of 6-chloro-3-[2-(4-fluorophenyl)-2-hydroxyethenyl]-8-nitro-1H-quinoxalin-2-one (CID 3937790) is 6-chloro-3-[2-(4-fluorophenyl)-2-hydroxyethenyl]-8-nitro-1H-quinoxalin-2-one.
What is the SMILES notation for 6-chloro-3-[2-(4-fluorophenyl)-2-hydroxyethenyl]-8-nitro-1H-quinoxalin-2-one?
The canonical SMILES for 6-chloro-3-[2-(4-fluorophenyl)-2-hydroxyethenyl]-8-nitro-1H-quinoxalin-2-one is O=c1[nH]c2c([N+](=O)[O-])cc(Cl)cc2nc1C=C(O)c1ccc(F)cc1.
What is the InChIKey of 6-chloro-3-[2-(4-fluorophenyl)-2-hydroxyethenyl]-8-nitro-1H-quinoxalin-2-one?
The InChIKey is VOOHTZFHPXUWSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClFN3O4/c17-9-5-11-15(13(6-9)21(24)25)20-16(23)12(19-11)7-14(22)8-1-3-10(18)4-2-8/h1-7,22H,(H,20,23).
What are the key properties of 6-chloro-3-[2-(4-fluorophenyl)-2-hydroxyethenyl]-8-nitro-1H-quinoxalin-2-one?
6-chloro-3-[2-(4-fluorophenyl)-2-hydroxyethenyl]-8-nitro-1H-quinoxalin-2-one has a molecular weight of 361.72 g/mol, XLogP of 3.68, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[2-(4-fluorophenyl)-2-hydroxyethenyl]-8-nitro-1H-quinoxalin-2-one is sourced from PubChem (CID 3937790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).