5,5-dimethyl-2-(4-nitrophenyl)-1,3,2-dioxaphosphinane

C11H14NO4P — CID 91045358

IUPAC5,5-dimethyl-2-(4-nitrophenyl)-1,3,2-dioxaphosphinane
SMILESCC1(C)COP(c2ccc([N+](=O)[O-])cc2)OC1
InChIInChI=1S/C11H14NO4P/c1-11(2)7-15-17(16-8-11)10-5-3-9(4-6-10)12(13)14/h3-6H,7-8H2,1-2H3
InChIKeyGLPGCFKMGBKXNI-UHFFFAOYSA-N
MW255.21 g/mol
LogP2.61
Rot. Bonds2

About 5,5-dimethyl-2-(4-nitrophenyl)-1,3,2-dioxaphosphinane

5,5-dimethyl-2-(4-nitrophenyl)-1,3,2-dioxaphosphinane (PubChem CID 91045358) has the molecular formula C11H14NO4P and a molecular weight of 255.21 g/mol. Its IUPAC name is 5,5-dimethyl-2-(4-nitrophenyl)-1,3,2-dioxaphosphinane.

Molecular Properties

Compound Name5,5-dimethyl-2-(4-nitrophenyl)-1,3,2-dioxaphosphinane
PubChem CID91045358
Molecular FormulaC11H14NO4P
Molecular Weight255.21 g/mol
Exact Mass255.07
IUPAC Name5,5-dimethyl-2-(4-nitrophenyl)-1,3,2-dioxaphosphinane
SMILESCC1(C)COP(c2ccc([N+](=O)[O-])cc2)OC1
InChIInChI=1S/C11H14NO4P/c1-11(2)7-15-17(16-8-11)10-5-3-9(4-6-10)12(13)14/h3-6H,7-8H2,1-2H3
InChIKeyGLPGCFKMGBKXNI-UHFFFAOYSA-N
XLogP2.61
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.21
LogP ≤ 52.61
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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-methyl-4-nitrobenzene;hydrofluoride
CID 174946488
(2R)-2-methyl-2-(4-nitrophenoxy)oxirane
CID 141098468
1-methyl-4-nitrobenzene;molecular nitrogen
CID 175124528
5,5-dimethyl-9-nitro-4,6-dihydro-1H-3,7,1-benzodioxazonin-2-one
CID 147160589
2-(2,4-dinitrophenyl)-5,5-dimethyl-1,3-dioxane
CID 125483526
1-methyl-4-[(E)-2-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethenyl]benzene
CID 118944433
CID 59711141
CID 59711141
(5,5-dimethyl-2-selanylidene-1,3,2λ5-dioxaphosphinan-2-yl) 4-nitrobenzoate
CID 102161031
2-methyl-2-[(4-nitrophenyl)methyl]-1,3-dioxolane
CID 14086865
3,5,5-trimethyl-2-(4-nitrophenyl)-1,3-oxazinane
CID 23278525
methyl-(4-nitrophenyl)diazene
CID 20760343
1-methyl-4-nitrobenzene tritetrafluoroborate
CID 175186870

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-(4-nitrophenyl)-1,3,2-dioxaphosphinane?
The IUPAC name of 5,5-dimethyl-2-(4-nitrophenyl)-1,3,2-dioxaphosphinane (CID 91045358) is 5,5-dimethyl-2-(4-nitrophenyl)-1,3,2-dioxaphosphinane.
What is the SMILES notation for 5,5-dimethyl-2-(4-nitrophenyl)-1,3,2-dioxaphosphinane?
The canonical SMILES for 5,5-dimethyl-2-(4-nitrophenyl)-1,3,2-dioxaphosphinane is CC1(C)COP(c2ccc([N+](=O)[O-])cc2)OC1.
What is the InChIKey of 5,5-dimethyl-2-(4-nitrophenyl)-1,3,2-dioxaphosphinane?
The InChIKey is GLPGCFKMGBKXNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14NO4P/c1-11(2)7-15-17(16-8-11)10-5-3-9(4-6-10)12(13)14/h3-6H,7-8H2,1-2H3.
What are the key properties of 5,5-dimethyl-2-(4-nitrophenyl)-1,3,2-dioxaphosphinane?
5,5-dimethyl-2-(4-nitrophenyl)-1,3,2-dioxaphosphinane has a molecular weight of 255.21 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-(4-nitrophenyl)-1,3,2-dioxaphosphinane is sourced from PubChem (CID 91045358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).