6-nitro-2-phenyl-4H-1,3-benzodioxine

C14H11NO4 — CID 45117140

IUPAC6-nitro-2-phenyl-4H-1,3-benzodioxine
SMILESO=[N+]([O-])c1ccc2c(c1)COC(c1ccccc1)O2
InChIInChI=1S/C14H11NO4/c16-15(17)12-6-7-13-11(8-12)9-18-14(19-13)10-4-2-1-3-5-10/h1-8,14H,9H2
InChIKeyCYXGIQBCPAGGSE-UHFFFAOYSA-N
MW257.25 g/mol
LogP3.20
Rot. Bonds2

About 6-nitro-2-phenyl-4H-1,3-benzodioxine

6-nitro-2-phenyl-4H-1,3-benzodioxine (PubChem CID 45117140) has the molecular formula C14H11NO4 and a molecular weight of 257.25 g/mol. Its IUPAC name is 6-nitro-2-phenyl-4H-1,3-benzodioxine.

Molecular Properties

Compound Name6-nitro-2-phenyl-4H-1,3-benzodioxine
PubChem CID45117140
Molecular FormulaC14H11NO4
Molecular Weight257.25 g/mol
Exact Mass257.07
IUPAC Name6-nitro-2-phenyl-4H-1,3-benzodioxine
SMILESO=[N+]([O-])c1ccc2c(c1)COC(c1ccccc1)O2
InChIInChI=1S/C14H11NO4/c16-15(17)12-6-7-13-11(8-12)9-18-14(19-13)10-4-2-1-3-5-10/h1-8,14H,9H2
InChIKeyCYXGIQBCPAGGSE-UHFFFAOYSA-N
XLogP3.20
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 53.20
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

2-(4-nitrophenyl)-1,3-benzodioxole
CID 53305093
(2S)-6-fluoro-8-[(4-nitrophenoxy)methyl]-2-phenyl-4H-1,3-benzodioxine
CID 7816926
(2R)-6-nitro-2-phenyl-4H-1,4-benzoxazin-3-one
CID 52515478
2,3-difluoro-6-nitro-3,4-dihydro-2H-chromene
CID 174756922
ethane;2-methyl-6-nitro-4H-chromen-3-one
CID 142100004
5-nitro-2,3-dihydro-1-benzofuran-2-carbaldehyde
CID 88894337
(2R,4S,6S)-2,4-bis(4-nitrophenyl)-6-phenyl-1,3-dioxane
CID 100817075
2-(3-nitrophenyl)-2,3-dihydrochromen-4-one
CID 10084425
3-(4-chlorophenyl)-2-(3-nitrophenyl)-2,4-dihydro-1,3-benzoxazine
CID 72697892
2-ethyl-6-nitro-3,4-dihydro-2H-chromene
CID 118021532
7-nitro-4,5-dihydro-1,4-benzoxazepin-3-one
CID 712158
5-nitro-2-phenylindene-1,3-dione
CID 12776975

Frequently Asked Questions

What is the IUPAC name of 6-nitro-2-phenyl-4H-1,3-benzodioxine?
The IUPAC name of 6-nitro-2-phenyl-4H-1,3-benzodioxine (CID 45117140) is 6-nitro-2-phenyl-4H-1,3-benzodioxine.
What is the SMILES notation for 6-nitro-2-phenyl-4H-1,3-benzodioxine?
The canonical SMILES for 6-nitro-2-phenyl-4H-1,3-benzodioxine is O=[N+]([O-])c1ccc2c(c1)COC(c1ccccc1)O2.
What is the InChIKey of 6-nitro-2-phenyl-4H-1,3-benzodioxine?
The InChIKey is CYXGIQBCPAGGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO4/c16-15(17)12-6-7-13-11(8-12)9-18-14(19-13)10-4-2-1-3-5-10/h1-8,14H,9H2.
What are the key properties of 6-nitro-2-phenyl-4H-1,3-benzodioxine?
6-nitro-2-phenyl-4H-1,3-benzodioxine has a molecular weight of 257.25 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-2-phenyl-4H-1,3-benzodioxine is sourced from PubChem (CID 45117140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).