(4R,6S)-4,6-dimethyl-2-(4-nitrophenoxy)-2-oxido-1,3,2-dioxaphosphinan-2-ium

C11H14NO6P — CID 100982764

IUPAC(4R,6S)-4,6-dimethyl-2-(4-nitrophenoxy)-2-oxido-1,3,2-dioxaphosphinan-2-ium
SMILESC[C@@H]1C[C@H](C)O[P+]([O-])(Oc2ccc([N+](=O)[O-])cc2)O1
InChIInChI=1S/C11H14NO6P/c1-8-7-9(2)17-19(15,16-8)18-11-5-3-10(4-6-11)12(13)14/h3-6,8-9H,7H2,1-2H3/t8-,9+,19?
InChIKeyHEJNFDCAAFTIKJ-MEQIZHTCSA-N
MW287.21 g/mol
LogP2.23
Rot. Bonds3

About (4R,6S)-4,6-dimethyl-2-(4-nitrophenoxy)-2-oxido-1,3,2-dioxaphosphinan-2-ium

(4R,6S)-4,6-dimethyl-2-(4-nitrophenoxy)-2-oxido-1,3,2-dioxaphosphinan-2-ium (PubChem CID 100982764) has the molecular formula C11H14NO6P and a molecular weight of 287.21 g/mol. Its IUPAC name is (4R,6S)-4,6-dimethyl-2-(4-nitrophenoxy)-2-oxido-1,3,2-dioxaphosphinan-2-ium.

Molecular Properties

Compound Name(4R,6S)-4,6-dimethyl-2-(4-nitrophenoxy)-2-oxido-1,3,2-dioxaphosphinan-2-ium
PubChem CID100982764
Molecular FormulaC11H14NO6P
Molecular Weight287.21 g/mol
Exact Mass287.06
IUPAC Name(4R,6S)-4,6-dimethyl-2-(4-nitrophenoxy)-2-oxido-1,3,2-dioxaphosphinan-2-ium
SMILESC[C@@H]1C[C@H](C)O[P+]([O-])(Oc2ccc([N+](=O)[O-])cc2)O1
InChIInChI=1S/C11H14NO6P/c1-8-7-9(2)17-19(15,16-8)18-11-5-3-10(4-6-11)12(13)14/h3-6,8-9H,7H2,1-2H3/t8-,9+,19?
InChIKeyHEJNFDCAAFTIKJ-MEQIZHTCSA-N
XLogP2.23
TPSA93.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.21
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

Analyze (4R,6S)-4,6-dimethyl-2-(4-nitrophenoxy)-2-oxido-1,3,2-dioxaphosphinan-2-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-methyl-2-(4-nitrophenoxy)oxirane
CID 141098468
(2S)-2-methyl-3-(4-nitrophenoxy)oxirane
CID 87324919
2-methyl-2-(4-nitrophenoxy)adamantane
CID 12510268
1-(3-chloro-2,2-dimethylcyclobutyl)oxy-4-nitrobenzene
CID 66346515
1,5-bis(4-nitrophenoxy)cyclooctane
CID 9437151
bis(4-nitrophenyl) cubane-1,4-dicarboxylate
CID 10670458
(4-nitrophenyl) 3,5-dimethylpiperidine-1-carboxylate
CID 134299800
1-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-4-nitrobenzene
CID 66343582
[(2R,6S)-2,6-dimethyloxan-4-yl] 4-nitrobenzoate
CID 58498894
CID 153008841
CID 153008841
1-(chloroamino)oxy-4-nitrobenzene
CID 143366644
(2R,6R)-2,6-dimethyl-4-(4-nitrophenyl)morpholine
CID 7062388

Frequently Asked Questions

What is the IUPAC name of (4R,6S)-4,6-dimethyl-2-(4-nitrophenoxy)-2-oxido-1,3,2-dioxaphosphinan-2-ium?
The IUPAC name of (4R,6S)-4,6-dimethyl-2-(4-nitrophenoxy)-2-oxido-1,3,2-dioxaphosphinan-2-ium (CID 100982764) is (4R,6S)-4,6-dimethyl-2-(4-nitrophenoxy)-2-oxido-1,3,2-dioxaphosphinan-2-ium.
What is the SMILES notation for (4R,6S)-4,6-dimethyl-2-(4-nitrophenoxy)-2-oxido-1,3,2-dioxaphosphinan-2-ium?
The canonical SMILES for (4R,6S)-4,6-dimethyl-2-(4-nitrophenoxy)-2-oxido-1,3,2-dioxaphosphinan-2-ium is C[C@@H]1C[C@H](C)O[P+]([O-])(Oc2ccc([N+](=O)[O-])cc2)O1.
What is the InChIKey of (4R,6S)-4,6-dimethyl-2-(4-nitrophenoxy)-2-oxido-1,3,2-dioxaphosphinan-2-ium?
The InChIKey is HEJNFDCAAFTIKJ-MEQIZHTCSA-N. The full InChI is InChI=1S/C11H14NO6P/c1-8-7-9(2)17-19(15,16-8)18-11-5-3-10(4-6-11)12(13)14/h3-6,8-9H,7H2,1-2H3/t8-,9+,19?.
What are the key properties of (4R,6S)-4,6-dimethyl-2-(4-nitrophenoxy)-2-oxido-1,3,2-dioxaphosphinan-2-ium?
(4R,6S)-4,6-dimethyl-2-(4-nitrophenoxy)-2-oxido-1,3,2-dioxaphosphinan-2-ium has a molecular weight of 287.21 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S)-4,6-dimethyl-2-(4-nitrophenoxy)-2-oxido-1,3,2-dioxaphosphinan-2-ium is sourced from PubChem (CID 100982764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).