6,7-difluoro-3-(4-nitrophenyl)-2H-1,3-benzoxazin-4-one

C14H8F2N2O4 — CID 18452509

IUPAC6,7-difluoro-3-(4-nitrophenyl)-2H-1,3-benzoxazin-4-one
SMILESO=C1c2cc(F)c(F)cc2OCN1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H8F2N2O4/c15-11-5-10-13(6-12(11)16)22-7-17(14(10)19)8-1-3-9(4-2-8)18(20)21/h1-6H,7H2
InChIKeyWGWLJYPEKXJWMS-UHFFFAOYSA-N
MW306.22 g/mol
LogP2.87
Rot. Bonds2

About 6,7-difluoro-3-(4-nitrophenyl)-2H-1,3-benzoxazin-4-one

6,7-difluoro-3-(4-nitrophenyl)-2H-1,3-benzoxazin-4-one (PubChem CID 18452509) has the molecular formula C14H8F2N2O4 and a molecular weight of 306.22 g/mol. Its IUPAC name is 6,7-difluoro-3-(4-nitrophenyl)-2H-1,3-benzoxazin-4-one.

Molecular Properties

Compound Name6,7-difluoro-3-(4-nitrophenyl)-2H-1,3-benzoxazin-4-one
PubChem CID18452509
Molecular FormulaC14H8F2N2O4
Molecular Weight306.22 g/mol
Exact Mass306.05
IUPAC Name6,7-difluoro-3-(4-nitrophenyl)-2H-1,3-benzoxazin-4-one
SMILESO=C1c2cc(F)c(F)cc2OCN1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H8F2N2O4/c15-11-5-10-13(6-12(11)16)22-7-17(14(10)19)8-1-3-9(4-2-8)18(20)21/h1-6H,7H2
InChIKeyWGWLJYPEKXJWMS-UHFFFAOYSA-N
XLogP2.87
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.22
LogP ≤ 52.87
H-Bond Donors ≤ 50
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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Related Compounds

4-(6,7-difluoro-4-oxo-2H-1,3-benzoxazin-3-yl)benzoate
CID 18452498
4-cyclopropyl-1-(4-nitrophenyl)piperazin-2-one
CID 150208087
4-methyl-8-nitro-2,3-dihydro-1,4-benzoxazepin-5-one
CID 67263378
3-ethoxy-7-nitro-2H-1,3-benzoxazin-4-one
CID 57046327
(3E)-3-(dimethylaminomethylidene)-1-(4-nitrophenyl)pyrrolidin-2-one
CID 6372849
1-(4-nitrophenyl)-2,3-dihydropyrrole
CID 67551933
1-(4-nitrophenyl)azepan-2-one
CID 58962770
3,5-dichloro-1-(4-nitrophenyl)-2,3-dihydropyridin-6-one
CID 169438246
4-(4-fluorophenyl)-7-nitro-2-phenyl-2,3-dihydro-1,4-benzoxazine
CID 141180820
(5R)-5-(hydroxymethyl)-3-(4-nitrophenyl)-1,3-oxazolidin-2-one
CID 58777713
1-(2-fluorophenyl)-4-(4-nitrophenyl)piperazine
CID 3124723
4-methyl-3-(4-nitrophenyl)-1,3-oxazolidin-2-one
CID 86166226

Frequently Asked Questions

What is the IUPAC name of 6,7-difluoro-3-(4-nitrophenyl)-2H-1,3-benzoxazin-4-one?
The IUPAC name of 6,7-difluoro-3-(4-nitrophenyl)-2H-1,3-benzoxazin-4-one (CID 18452509) is 6,7-difluoro-3-(4-nitrophenyl)-2H-1,3-benzoxazin-4-one.
What is the SMILES notation for 6,7-difluoro-3-(4-nitrophenyl)-2H-1,3-benzoxazin-4-one?
The canonical SMILES for 6,7-difluoro-3-(4-nitrophenyl)-2H-1,3-benzoxazin-4-one is O=C1c2cc(F)c(F)cc2OCN1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 6,7-difluoro-3-(4-nitrophenyl)-2H-1,3-benzoxazin-4-one?
The InChIKey is WGWLJYPEKXJWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F2N2O4/c15-11-5-10-13(6-12(11)16)22-7-17(14(10)19)8-1-3-9(4-2-8)18(20)21/h1-6H,7H2.
What are the key properties of 6,7-difluoro-3-(4-nitrophenyl)-2H-1,3-benzoxazin-4-one?
6,7-difluoro-3-(4-nitrophenyl)-2H-1,3-benzoxazin-4-one has a molecular weight of 306.22 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-difluoro-3-(4-nitrophenyl)-2H-1,3-benzoxazin-4-one is sourced from PubChem (CID 18452509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).