(S)-diethoxyphosphoryl-(2-nitrophenyl)methanol

C11H16NO6P — CID 2313635

IUPAC(S)-diethoxyphosphoryl-(2-nitrophenyl)methanol
SMILESCCOP(=O)(OCC)[C@H](O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H16NO6P/c1-3-17-19(16,18-4-2)11(13)9-7-5-6-8-10(9)12(14)15/h5-8,11,13H,3-4H2,1-2H3/t11-/m0/s1
InChIKeyNEMXVNVFPBWXGF-NSHDSACASA-N
MW289.22 g/mol
LogP2.85
Rot. Bonds7

About (S)-diethoxyphosphoryl-(2-nitrophenyl)methanol

(S)-diethoxyphosphoryl-(2-nitrophenyl)methanol (PubChem CID 2313635) has the molecular formula C11H16NO6P and a molecular weight of 289.22 g/mol. Its IUPAC name is (S)-diethoxyphosphoryl-(2-nitrophenyl)methanol.

Molecular Properties

Compound Name(S)-diethoxyphosphoryl-(2-nitrophenyl)methanol
PubChem CID2313635
Molecular FormulaC11H16NO6P
Molecular Weight289.22 g/mol
Exact Mass289.07
IUPAC Name(S)-diethoxyphosphoryl-(2-nitrophenyl)methanol
SMILESCCOP(=O)(OCC)[C@H](O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H16NO6P/c1-3-17-19(16,18-4-2)11(13)9-7-5-6-8-10(9)12(14)15/h5-8,11,13H,3-4H2,1-2H3/t11-/m0/s1
InChIKeyNEMXVNVFPBWXGF-NSHDSACASA-N
XLogP2.85
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.22
LogP ≤ 52.85
H-Bond Donors ≤ 51
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'}

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Related Compounds

(S)-diethoxyphosphoryl-(2-nitrophenyl)methanamine
CID 171191620
1-(2-chloro-2-diethoxyphosphorylethyl)-2-nitrobenzene
CID 174578968
1-(2-nitrophenyl)propane-1,2-diol
CID 10943439
ethyl 2,3-dihydroxy-3-(2-nitrophenyl)propanoate
CID 74433580
(1R)-1-(2-nitrophenyl)pentan-1-ol
CID 129395875
(2S)-2-(2-nitrophenyl)butanoic acid
CID 93333341
ethyl 2-chloro-2-(2-nitrophenyl)acetate
CID 104574680
ethyl (3S)-3-amino-3-(2-nitrophenyl)propanoate
CID 171217838
1-bromo-2-diethoxyphosphoryl-3-nitrobenzene
CID 166610014
(1S)-3-methoxy-1-(2-nitrophenyl)but-3-en-1-ol
CID 101169097
[(2R,3R)-1-ethoxy-3-hydroxy-3-(2-nitrophenyl)-1-oxopropan-2-yl]azanium
CID 7331741
1-[ethoxy(methyl)phosphoryl]oxy-2-nitrobenzene
CID 87411362

Frequently Asked Questions

What is the IUPAC name of (S)-diethoxyphosphoryl-(2-nitrophenyl)methanol?
The IUPAC name of (S)-diethoxyphosphoryl-(2-nitrophenyl)methanol (CID 2313635) is (S)-diethoxyphosphoryl-(2-nitrophenyl)methanol.
What is the SMILES notation for (S)-diethoxyphosphoryl-(2-nitrophenyl)methanol?
The canonical SMILES for (S)-diethoxyphosphoryl-(2-nitrophenyl)methanol is CCOP(=O)(OCC)[C@H](O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of (S)-diethoxyphosphoryl-(2-nitrophenyl)methanol?
The InChIKey is NEMXVNVFPBWXGF-NSHDSACASA-N. The full InChI is InChI=1S/C11H16NO6P/c1-3-17-19(16,18-4-2)11(13)9-7-5-6-8-10(9)12(14)15/h5-8,11,13H,3-4H2,1-2H3/t11-/m0/s1.
What are the key properties of (S)-diethoxyphosphoryl-(2-nitrophenyl)methanol?
(S)-diethoxyphosphoryl-(2-nitrophenyl)methanol has a molecular weight of 289.22 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-diethoxyphosphoryl-(2-nitrophenyl)methanol is sourced from PubChem (CID 2313635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).