2-(4-nitrophenyl)-1,3-dioxepane

C11H13NO4 — CID 12562261

IUPAC2-(4-nitrophenyl)-1,3-dioxepane
SMILESO=[N+]([O-])c1ccc(C2OCCCCO2)cc1
InChIInChI=1S/C11H13NO4/c13-12(14)10-5-3-9(4-6-10)11-15-7-1-2-8-16-11/h3-6,11H,1-2,7-8H2
InChIKeyKOYNVGLYBMHQKU-UHFFFAOYSA-N
MW223.23 g/mol
LogP2.42
Rot. Bonds2

About 2-(4-nitrophenyl)-1,3-dioxepane

2-(4-nitrophenyl)-1,3-dioxepane (PubChem CID 12562261) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is 2-(4-nitrophenyl)-1,3-dioxepane.

Molecular Properties

Compound Name2-(4-nitrophenyl)-1,3-dioxepane
PubChem CID12562261
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Name2-(4-nitrophenyl)-1,3-dioxepane
SMILESO=[N+]([O-])c1ccc(C2OCCCCO2)cc1
InChIInChI=1S/C11H13NO4/c13-12(14)10-5-3-9(4-6-10)11-15-7-1-2-8-16-11/h3-6,11H,1-2,7-8H2
InChIKeyKOYNVGLYBMHQKU-UHFFFAOYSA-N
XLogP2.42
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 52.42
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

(1R,4aR,9aR)-1-(4-nitrophenyl)-3,4,4a,5,7,8,9,9a-octahydro-1H-cyclohepta[c]pyran-6-one
CID 122204547
2-(4-nitrophenyl)-1,3-benzodioxole
CID 53305093
(2R)-2-(4-nitrophenoxy)oxane
CID 101172898
3-ethyl-2-(4-nitrophenyl)-3-oxido-1,3-oxazinan-3-ium
CID 15162554
(2R,5R)-2,5-bis(4-nitrophenyl)oxolane
CID 14770197
(2R,4S,6S)-2,4-bis(4-nitrophenyl)-6-phenyl-1,3-dioxane
CID 100817075
(2S,4R)-4-fluoro-2-(4-nitrophenyl)oxane
CID 25058582
2-(3-bromo-5-nitrophenyl)-1,3-dioxolane
CID 121228647
4-(4-nitrophenyl)azetidin-2-one
CID 55255418
[(2S,3R)-2-(4-nitrophenyl)oxolan-3-yl]-phenylmethanone
CID 11779363
5,5-dimethyl-2-(4-nitrophenyl)morpholine
CID 154639657
[4-(1,3-dioxolan-2-yl)phenyl]methyl nitrate
CID 10977136

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)-1,3-dioxepane?
The IUPAC name of 2-(4-nitrophenyl)-1,3-dioxepane (CID 12562261) is 2-(4-nitrophenyl)-1,3-dioxepane.
What is the SMILES notation for 2-(4-nitrophenyl)-1,3-dioxepane?
The canonical SMILES for 2-(4-nitrophenyl)-1,3-dioxepane is O=[N+]([O-])c1ccc(C2OCCCCO2)cc1.
What is the InChIKey of 2-(4-nitrophenyl)-1,3-dioxepane?
The InChIKey is KOYNVGLYBMHQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4/c13-12(14)10-5-3-9(4-6-10)11-15-7-1-2-8-16-11/h3-6,11H,1-2,7-8H2.
What are the key properties of 2-(4-nitrophenyl)-1,3-dioxepane?
2-(4-nitrophenyl)-1,3-dioxepane has a molecular weight of 223.23 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)-1,3-dioxepane is sourced from PubChem (CID 12562261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).